Showing NP-Card for xanifolia-Y3 (NP0033947)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:49:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | xanifolia-Y3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | xanifolia-Y3 is found in Xanthoceras sorbifolia. xanifolia-Y3 was first documented in 2008 (Chan, P. -K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033947 (xanifolia-Y3)
Mrv1652306202119493D
168175 0 0 0 0 999 V2000
5.5680 -5.7147 9.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -4.3717 9.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3287 -3.1842 9.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -1.9009 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -3.0892 8.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -3.8772 8.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -1.9999 7.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4859 -1.7543 6.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0229 -0.2817 6.5095 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4140 -0.0464 7.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 0.6157 8.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.9629 8.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 0.9728 9.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 2.4026 10.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 0.1116 10.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 -1.3477 10.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 0.1127 5.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4365 1.5208 4.8594 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4070 2.4681 5.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 -0.9612 4.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4581 -1.3552 3.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1690 -2.0781 5.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6600 -1.6743 5.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 -3.6043 4.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 -0.4867 3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 0.0354 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 0.7821 0.9740 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6208 1.2108 1.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4074 1.7363 0.0669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6617 2.5318 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 2.7412 -0.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1349 3.1360 -2.1044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4291 1.9099 -2.9734 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0066 2.2875 -4.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 2.9010 -5.1314 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.6369 4.6190 -5.8297 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.9764 5.1375 -5.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 3.6510 -6.9406 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8149 4.3725 -7.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 3.0188 -7.5486 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3717 2.3915 -9.7980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9522 3.4050 -10.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 2.8098 -11.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9872 3.8732 -13.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9716 4.8951 -12.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 1.6047 -12.0345 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0938 1.9574 -12.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 1.0902 -10.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1419 0.3178 -10.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 2.1277 -6.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1006 1.6576 -6.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 0.5894 -6.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4592 1.1553 -5.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 0.1804 -4.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8565 0.9403 -3.2428 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4964 0.0538 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0096 -0.7511 -5.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1371 -0.0376 -5.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 -1.3687 -6.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1387 -2.0943 -7.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 -0.3085 -7.1316 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6845 -1.0220 -8.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3561 0.8657 -2.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8147 1.3612 -2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 -0.4055 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 0.5122 -0.8684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4197 -0.6308 -0.1058 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6473 -1.0797 1.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3427 0.0538 2.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7125 0.5018 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4063 -0.4705 3.4493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8601 -1.9219 3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 0.4542 4.7391 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8026 0.2988 5.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 0.2270 5.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1492 -0.9521 6.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 -6.3110 9.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 -5.6640 8.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 -6.2429 8.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 -4.3881 10.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 -1.3814 10.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4610 -2.0734 10.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2448 -1.2411 9.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 -2.3826 6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 0.3396 6.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 3.0769 9.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 2.6580 11.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 2.5977 10.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9112 0.4881 11.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 -1.5254 9.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 -1.7623 9.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3942 -1.9020 11.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 1.9076 4.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 1.5014 4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 3.3115 5.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5794 -1.8923 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4587 -2.0014 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -0.4620 3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 -0.6097 5.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 -2.2427 5.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1050 -1.8613 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 -3.8809 3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 -4.1524 5.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 -3.9589 4.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 0.0169 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 0.1825 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 1.6915 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 2.0658 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5161 2.9811 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 1.9249 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4442 2.3105 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0693 2.8610 -4.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8796 5.1468 -6.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 2.8678 -6.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 3.8567 -8.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 3.8079 -7.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 2.7047 -9.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 2.4844 -11.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 3.4472 -14.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0069 4.3520 -12.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 5.2076 -11.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5907 0.8584 -12.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 2.1225 -13.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 0.4718 -10.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 0.6984 -10.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 1.2362 -6.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1515 -0.0068 -5.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 -0.4247 -3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 1.5600 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 1.6289 -3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 -0.1457 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -1.5452 -4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 -0.6291 -6.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 -2.0988 -5.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -2.3566 -7.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 0.2849 -7.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6347 1.4573 3.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4972 0.6068 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4443 -2.2975 4.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 -1.9977 3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5503 -2.6343 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 1.5001 4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -0.4531 6.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 1.0537 6.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -0.9094 7.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 96 1 0 0 0 0
M END
3D MOL for NP0033947 (xanifolia-Y3)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
5.5680 -5.7147 9.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -4.3717 9.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3287 -3.1842 9.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -1.9009 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -3.0892 8.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -3.8772 8.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -1.9999 7.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4859 -1.7543 6.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0229 -0.2817 6.5095 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4140 -0.0464 7.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 0.6157 8.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.9629 8.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 0.9728 9.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 2.4026 10.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 0.1116 10.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 -1.3477 10.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 0.1127 5.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4365 1.5208 4.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 2.4681 5.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 -0.9612 4.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4581 -1.3552 3.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 -2.0781 5.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6600 -1.6743 5.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 -3.6043 4.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 -0.4867 3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 0.0354 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 0.7821 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 1.2108 1.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4074 1.7363 0.0669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6617 2.5318 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0033947 (xanifolia-Y3)
Mrv1652306202119493D
168175 0 0 0 0 999 V2000
5.5680 -5.7147 9.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -4.3717 9.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3287 -3.1842 9.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2269 -3.0892 8.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -3.8772 8.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -1.9999 7.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4859 -1.7543 6.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0229 -0.2817 6.5095 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4140 -0.0464 7.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 0.6157 8.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.9629 8.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 0.9728 9.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 2.4026 10.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 0.1116 10.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 -1.3477 10.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 0.1127 5.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4365 1.5208 4.8594 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4070 2.4681 5.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4581 -1.3552 3.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.1063 -3.6043 4.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 -0.4867 3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7863 2.6580 11.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4587 -2.0014 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -0.4620 3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2453 -2.2427 5.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7149 3.8567 -8.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 3.8079 -7.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 2.7047 -9.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 2.4844 -11.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 3.4472 -14.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0069 4.3520 -12.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 5.2076 -11.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5907 0.8584 -12.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 2.1225 -13.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 0.4718 -10.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 0.6984 -10.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 1.2362 -6.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1515 -0.0068 -5.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 -0.4247 -3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 1.5600 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 1.6289 -3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 -0.1457 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -1.5452 -4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 -0.6291 -6.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 -2.0988 -5.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -2.3566 -7.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 0.2849 -7.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3256 -0.3641 -8.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4451 0.6865 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 1.4114 -3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 2.3632 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 -0.8780 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 -0.1690 -4.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 -1.1485 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 0.0860 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 -1.5143 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 -0.3622 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 -1.8698 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -1.5560 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6347 1.4573 3.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4972 0.6068 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 -0.2429 3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 -2.2975 4.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 -1.9977 3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5503 -2.6343 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 1.5001 4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -0.4531 6.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 1.0537 6.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -0.9094 7.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
48 49 1 0 0 0 0
2 1 1 0 0 0 0
32 33 1 0 0 0 0
45 44 1 0 0 0 0
43 44 1 0 0 0 0
54 55 1 0 0 0 0
32 31 1 0 0 0 0
33 67 1 0 0 0 0
67 70 1 0 0 0 0
29 31 1 0 0 0 0
29 70 1 0 0 0 0
35 54 1 0 0 0 0
54 43 1 0 0 0 0
43 41 1 0 0 0 0
29 28 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
28 73 1 0 0 0 0
41 37 1 0 0 0 0
50 52 1 0 0 0 0
52 45 1 0 0 0 0
56 65 1 0 0 0 0
28 27 1 0 0 0 0
73 75 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
25 75 1 0 0 0 0
65 63 1 0 0 0 0
63 61 1 0 0 0 0
61 58 1 0 0 0 0
58 57 1 0 0 0 0
25 20 1 0 0 0 0
75 77 1 0 0 0 0
77 79 1 0 0 0 0
79 17 1 0 0 0 0
20 17 1 0 0 0 0
57 56 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
20 21 1 0 0 0 0
17 9 1 0 0 0 0
9 8 1 0 0 0 0
8 22 1 0 0 0 0
22 21 1 0 0 0 0
45 46 1 0 0 0 0
67 68 1 1 0 0 0
59 60 1 0 0 0 0
75 76 1 1 0 0 0
46 47 1 0 0 0 0
77 78 1 0 0 0 0
38 39 2 0 0 0 0
79 80 1 0 0 0 0
47 50 1 0 0 0 0
9 10 1 0 0 0 0
38 40 1 0 0 0 0
22 23 1 1 0 0 0
37 36 1 0 0 0 0
22 24 1 0 0 0 0
8 7 1 0 0 0 0
52 53 1 0 0 0 0
17 18 1 6 0 0 0
36 35 1 0 0 0 0
73 74 1 1 0 0 0
7 5 1 0 0 0 0
29 30 1 1 0 0 0
33 34 1 0 0 0 0
50 51 1 0 0 0 0
10 11 1 0 0 0 0
5 6 2 0 0 0 0
11 13 1 0 0 0 0
13 15 2 0 0 0 0
5 3 1 0 0 0 0
11 12 2 0 0 0 0
47 48 1 0 0 0 0
13 14 1 0 0 0 0
3 2 2 0 0 0 0
18 19 1 0 0 0 0
41 42 1 0 0 0 0
67 69 1 0 0 0 0
3 4 1 0 0 0 0
15 16 1 0 0 0 0
37 38 1 0 0 0 0
35 34 1 0 0 0 0
58 59 1 0 0 0 0
56 55 1 0 0 0 0
35121 1 1 0 0 0
41124 1 1 0 0 0
42125 1 0 0 0 0
43126 1 6 0 0 0
54136 1 1 0 0 0
37122 1 6 0 0 0
50132 1 6 0 0 0
52134 1 6 0 0 0
45127 1 1 0 0 0
47128 1 1 0 0 0
53135 1 0 0 0 0
51133 1 0 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
49131 1 0 0 0 0
56137 1 1 0 0 0
61142 1 1 0 0 0
62143 1 0 0 0 0
63144 1 1 0 0 0
64145 1 0 0 0 0
65146 1 6 0 0 0
66147 1 0 0 0 0
59139 1 0 0 0 0
59140 1 0 0 0 0
58138 1 1 0 0 0
60141 1 0 0 0 0
40123 1 0 0 0 0
2 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
33120 1 6 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
70154 1 6 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
28112 1 1 0 0 0
26109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
77165 1 6 0 0 0
79167 1 1 0 0 0
20100 1 1 0 0 0
9 89 1 6 0 0 0
8 88 1 1 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
68150 1 0 0 0 0
76162 1 0 0 0 0
76163 1 0 0 0 0
76164 1 0 0 0 0
78166 1 0 0 0 0
80168 1 0 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
74159 1 0 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
30115 1 0 0 0 0
15 93 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
14 92 1 0 0 0 0
19 99 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
16 96 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033947
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H88O23/c1-12-24(3)47(71)79-44-45(80-48(72)25(4)13-2)57(23-60)27(20-52(44,5)6)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(67)43(57)68)75-51-41(78-50-37(65)35(63)33(61)28(21-58)73-50)39(38(66)40(77-51)46(69)70)76-49-36(64)34(62)29(22-59)74-49/h12-14,27-45,49-51,58-68H,15-23H2,1-11H3,(H,69,70)/b24-12-,25-13-/t27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45+,49+,50+,51-,54+,55-,56+,57+/m1/s1
> <INCHI_KEY>
IKGKAFZGBWHFKI-XYINOVMKSA-N
> <FORMULA>
C57H88O23
> <MOLECULAR_WEIGHT>
1141.308
> <EXACT_MASS>
1140.571639094
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
121.78501151566009
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aR,14aS,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.29
> <JCHEM_LOGP>
1.8867322620000004
> <ALOGPS_LOGS>
-3.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.915830188909354
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361970045481133
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760377
> <JCHEM_POLAR_SURFACE_AREA>
367.81
> <JCHEM_REFRACTIVITY>
277.93240000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.35e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aR,14aS,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033947 (xanifolia-Y3)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
5.5680 -5.7147 9.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -4.3717 9.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3287 -3.1842 9.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -1.9009 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -3.0892 8.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -3.8772 8.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -1.9999 7.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4859 -1.7543 6.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0229 -0.2817 6.5095 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4140 -0.0464 7.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 0.6157 8.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.9629 8.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 0.9728 9.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 2.4026 10.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 0.1116 10.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 -1.3477 10.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 0.1127 5.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4365 1.5208 4.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 2.4681 5.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 -0.9612 4.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4581 -1.3552 3.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 -2.0781 5.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6600 -1.6743 5.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 -3.6043 4.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 -0.4867 3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 0.0354 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 0.7821 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 1.2108 1.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4074 1.7363 0.0669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6617 2.5318 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 2.7412 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 3.1360 -2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 1.9099 -2.9734 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0066 2.2875 -4.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 2.9010 -5.1314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3752 4.2940 -5.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 4.6190 -5.8297 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8182 4.8294 -4.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 4.7972 -3.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9764 5.1375 -5.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 3.6510 -6.9406 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8149 4.3725 -7.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 3.0188 -7.5486 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2161 2.2072 -8.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3717 2.3915 -9.7980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9522 3.4050 -10.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 2.8098 -11.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9872 3.8732 -13.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 4.8951 -12.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 1.6047 -12.0345 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0938 1.9574 -12.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 1.0902 -10.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1419 0.3178 -10.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 2.1277 -6.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1006 1.6576 -6.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 0.5894 -6.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4592 1.1553 -5.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 0.1804 -4.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8565 0.9403 -3.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 0.0538 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0096 -0.7511 -5.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1371 -0.0376 -5.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 -1.3687 -6.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1387 -2.0943 -7.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 -0.3085 -7.1316 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6845 -1.0220 -8.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3561 0.8657 -2.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8147 1.3612 -2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 -0.4055 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 0.5122 -0.8684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4197 -0.6308 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 -1.0797 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 0.0538 2.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7125 0.5018 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4063 -0.4705 3.4493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8601 -1.9219 3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 0.4542 4.7391 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8026 0.2988 5.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 0.2270 5.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1492 -0.9521 6.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 -6.3110 9.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 -5.6640 8.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 -6.2429 8.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 -4.3881 10.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 -1.3814 10.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4610 -2.0734 10.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2448 -1.2411 9.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 -2.3826 6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 0.3396 6.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 3.0769 9.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 2.6580 11.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 2.5977 10.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9112 0.4881 11.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 -1.5254 9.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 -1.7623 9.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3942 -1.9020 11.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 1.9076 4.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 1.5014 4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 3.3115 5.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5794 -1.8923 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4587 -2.0014 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -0.4620 3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 -0.6097 5.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 -2.2427 5.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1050 -1.8613 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 -3.8809 3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 -4.1524 5.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 -3.9589 4.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 0.0169 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 0.1825 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 1.6915 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 2.0658 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5161 2.9811 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 1.9249 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 3.3783 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 3.6439 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 2.3105 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4208 3.7920 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0033947 (xanifolia-Y3)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 5.568 -5.715 9.015 0.00 0.00 C+0 HETATM 2 C UNK 0 5.875 -4.372 9.600 0.00 0.00 C+0 HETATM 3 C UNK 0 5.329 -3.184 9.273 0.00 0.00 C+0 HETATM 4 C UNK 0 5.755 -1.901 9.923 0.00 0.00 C+0 HETATM 5 C UNK 0 4.227 -3.089 8.277 0.00 0.00 C+0 HETATM 6 O UNK 0 3.299 -3.877 8.191 0.00 0.00 O+0 HETATM 7 O UNK 0 4.429 -2.000 7.498 0.00 0.00 O+0 HETATM 8 C UNK 0 3.486 -1.754 6.428 0.00 0.00 C+0 HETATM 9 C UNK 0 3.023 -0.282 6.510 0.00 0.00 C+0 HETATM 10 O UNK 0 2.414 -0.046 7.805 0.00 0.00 O+0 HETATM 11 C UNK 0 3.159 0.616 8.724 0.00 0.00 C+0 HETATM 12 O UNK 0 4.325 0.963 8.612 0.00 0.00 O+0 HETATM 13 C UNK 0 2.314 0.973 9.895 0.00 0.00 C+0 HETATM 14 C UNK 0 2.464 2.403 10.324 0.00 0.00 C+0 HETATM 15 C UNK 0 1.496 0.112 10.532 0.00 0.00 C+0 HETATM 16 C UNK 0 1.302 -1.348 10.270 0.00 0.00 C+0 HETATM 17 C UNK 0 2.002 0.113 5.376 0.00 0.00 C+0 HETATM 18 C UNK 0 2.437 1.521 4.859 0.00 0.00 C+0 HETATM 19 O UNK 0 2.407 2.468 5.924 0.00 0.00 O+0 HETATM 20 C UNK 0 2.017 -0.961 4.240 0.00 0.00 C+0 HETATM 21 C UNK 0 3.458 -1.355 3.877 0.00 0.00 C+0 HETATM 22 C UNK 0 4.169 -2.078 5.057 0.00 0.00 C+0 HETATM 23 C UNK 0 5.660 -1.674 5.042 0.00 0.00 C+0 HETATM 24 C UNK 0 4.106 -3.604 4.827 0.00 0.00 C+0 HETATM 25 C UNK 0 1.100 -0.487 3.115 0.00 0.00 C+0 HETATM 26 C UNK 0 1.602 0.035 1.990 0.00 0.00 C+0 HETATM 27 C UNK 0 0.821 0.782 0.974 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.621 1.211 1.371 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.407 1.736 0.067 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.662 2.532 0.517 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.535 2.741 -0.752 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.135 3.136 -2.104 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.429 1.910 -2.973 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.007 2.288 -4.230 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.086 2.901 -5.131 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.375 4.294 -5.258 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.637 4.619 -5.830 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.818 4.829 -4.867 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.758 4.797 -3.648 0.00 0.00 O+0 HETATM 40 O UNK 0 -4.976 5.138 -5.516 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.057 3.651 -6.941 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.815 4.372 -7.930 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.809 3.019 -7.549 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.216 2.207 -8.665 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.372 2.392 -9.798 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.952 3.405 -10.635 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.194 2.810 -11.933 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.987 3.873 -13.004 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.972 4.895 -12.860 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.265 1.605 -12.034 0.00 0.00 C+0 HETATM 51 O UNK 0 0.094 1.957 -12.334 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.307 1.090 -10.607 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.142 0.318 -10.295 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.165 2.128 -6.480 0.00 0.00 C+0 HETATM 55 O UNK 0 0.101 1.658 -6.989 0.00 0.00 O+0 HETATM 56 C UNK 0 0.658 0.589 -6.205 0.00 0.00 C+0 HETATM 57 O UNK 0 1.459 1.155 -5.174 0.00 0.00 O+0 HETATM 58 C UNK 0 2.094 0.180 -4.334 0.00 0.00 C+0 HETATM 59 C UNK 0 2.857 0.940 -3.243 0.00 0.00 C+0 HETATM 60 O UNK 0 3.496 0.054 -2.333 0.00 0.00 O+0 HETATM 61 C UNK 0 3.010 -0.751 -5.144 0.00 0.00 C+0 HETATM 62 O UNK 0 4.137 -0.038 -5.671 0.00 0.00 O+0 HETATM 63 C UNK 0 2.229 -1.369 -6.301 0.00 0.00 C+0 HETATM 64 O UNK 0 3.139 -2.094 -7.147 0.00 0.00 O+0 HETATM 65 C UNK 0 1.500 -0.309 -7.132 0.00 0.00 C+0 HETATM 66 O UNK 0 0.685 -1.022 -8.077 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.356 0.866 -2.270 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.815 1.361 -2.209 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.378 -0.406 -3.167 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.726 0.512 -0.868 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.420 -0.631 -0.106 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.647 -1.080 1.150 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.343 0.054 2.182 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.712 0.502 2.761 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.406 -0.471 3.449 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.860 -1.922 3.801 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.528 0.454 4.739 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.803 0.299 5.387 0.00 0.00 O+0 HETATM 79 C UNK 0 0.533 0.227 5.870 0.00 0.00 C+0 HETATM 80 O UNK 0 0.149 -0.952 6.607 0.00 0.00 O+0 HETATM 81 H UNK 0 4.992 -6.311 9.728 0.00 0.00 H+0 HETATM 82 H UNK 0 5.020 -5.664 8.071 0.00 0.00 H+0 HETATM 83 H UNK 0 6.505 -6.243 8.810 0.00 0.00 H+0 HETATM 84 H UNK 0 6.651 -4.388 10.364 0.00 0.00 H+0 HETATM 85 H UNK 0 4.888 -1.381 10.345 0.00 0.00 H+0 HETATM 86 H UNK 0 6.461 -2.073 10.742 0.00 0.00 H+0 HETATM 87 H UNK 0 6.245 -1.241 9.200 0.00 0.00 H+0 HETATM 88 H UNK 0 2.598 -2.383 6.570 0.00 0.00 H+0 HETATM 89 H UNK 0 3.922 0.340 6.415 0.00 0.00 H+0 HETATM 90 H UNK 0 2.240 3.077 9.491 0.00 0.00 H+0 HETATM 91 H UNK 0 1.786 2.658 11.146 0.00 0.00 H+0 HETATM 92 H UNK 0 3.486 2.598 10.665 0.00 0.00 H+0 HETATM 93 H UNK 0 0.911 0.488 11.370 0.00 0.00 H+0 HETATM 94 H UNK 0 0.301 -1.525 9.867 0.00 0.00 H+0 HETATM 95 H UNK 0 2.037 -1.762 9.579 0.00 0.00 H+0 HETATM 96 H UNK 0 1.394 -1.902 11.210 0.00 0.00 H+0 HETATM 97 H UNK 0 1.783 1.908 4.074 0.00 0.00 H+0 HETATM 98 H UNK 0 3.457 1.501 4.463 0.00 0.00 H+0 HETATM 99 H UNK 0 2.743 3.312 5.570 0.00 0.00 H+0 HETATM 100 H UNK 0 1.579 -1.892 4.614 0.00 0.00 H+0 HETATM 101 H UNK 0 3.459 -2.001 2.989 0.00 0.00 H+0 HETATM 102 H UNK 0 4.027 -0.462 3.592 0.00 0.00 H+0 HETATM 103 H UNK 0 5.787 -0.610 5.265 0.00 0.00 H+0 HETATM 104 H UNK 0 6.245 -2.243 5.773 0.00 0.00 H+0 HETATM 105 H UNK 0 6.105 -1.861 4.057 0.00 0.00 H+0 HETATM 106 H UNK 0 4.572 -3.881 3.874 0.00 0.00 H+0 HETATM 107 H UNK 0 4.632 -4.152 5.616 0.00 0.00 H+0 HETATM 108 H UNK 0 3.070 -3.959 4.804 0.00 0.00 H+0 HETATM 109 H UNK 0 2.671 0.017 1.793 0.00 0.00 H+0 HETATM 110 H UNK 0 0.845 0.183 0.061 0.00 0.00 H+0 HETATM 111 H UNK 0 1.399 1.692 0.769 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.511 2.066 2.054 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.516 2.981 1.505 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.567 1.925 0.539 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.894 3.378 -0.134 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.346 3.644 -0.158 0.00 0.00 H+0 HETATM 117 H UNK 0 0.444 2.311 -0.980 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.421 3.792 -2.617 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.032 3.749 -1.989 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.477 1.402 -3.177 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.069 2.861 -4.738 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.485 5.616 -6.266 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.880 5.147 -6.498 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.728 2.868 -6.565 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.715 3.857 -8.760 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.124 3.808 -7.887 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.361 2.705 -9.509 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.242 2.484 -11.923 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.087 3.447 -14.006 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.007 4.352 -12.915 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.903 5.208 -11.937 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.591 0.858 -12.765 0.00 0.00 H+0 HETATM 133 H UNK 0 0.157 2.123 -13.293 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.193 0.472 -10.427 0.00 0.00 H+0 HETATM 135 H UNK 0 0.565 0.698 -10.863 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.798 1.236 -6.363 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.152 -0.007 -5.763 0.00 0.00 H+0 HETATM 138 H UNK 0 1.313 -0.425 -3.854 0.00 0.00 H+0 HETATM 139 H UNK 0 2.156 1.560 -2.672 0.00 0.00 H+0 HETATM 140 H UNK 0 3.597 1.629 -3.665 0.00 0.00 H+0 HETATM 141 H UNK 0 4.371 -0.146 -2.716 0.00 0.00 H+0 HETATM 142 H UNK 0 3.419 -1.545 -4.509 0.00 0.00 H+0 HETATM 143 H UNK 0 4.509 -0.629 -6.359 0.00 0.00 H+0 HETATM 144 H UNK 0 1.507 -2.099 -5.914 0.00 0.00 H+0 HETATM 145 H UNK 0 2.601 -2.357 -7.923 0.00 0.00 H+0 HETATM 146 H UNK 0 2.217 0.285 -7.711 0.00 0.00 H+0 HETATM 147 H UNK 0 0.326 -0.364 -8.716 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.445 0.687 -1.622 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.256 1.411 -3.212 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.907 2.363 -1.790 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.390 -0.878 -3.211 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.672 -0.169 -4.196 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.094 -1.149 -2.802 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.753 0.086 -1.146 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.501 -1.514 -0.748 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.447 -0.362 0.151 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.247 -1.870 1.617 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.713 -1.556 0.829 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.635 1.457 3.289 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.497 0.607 2.017 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.122 -0.243 3.450 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.444 -2.297 4.737 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.946 -1.998 3.914 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.550 -2.634 3.027 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.461 1.500 4.418 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.678 -0.453 6.004 0.00 0.00 H+0 HETATM 167 H UNK 0 0.420 1.054 6.583 0.00 0.00 H+0 HETATM 168 H UNK 0 0.649 -0.909 7.447 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 CONECT 3 5 2 4 CONECT 4 3 85 86 87 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 22 7 88 CONECT 9 17 8 10 89 CONECT 10 9 11 CONECT 11 10 13 12 CONECT 12 11 CONECT 13 11 15 14 CONECT 14 13 90 91 92 CONECT 15 13 16 93 CONECT 16 15 94 95 96 CONECT 17 79 20 9 18 CONECT 18 17 19 97 98 CONECT 19 18 99 CONECT 20 25 17 21 100 CONECT 21 20 22 101 102 CONECT 22 8 21 23 24 CONECT 23 22 103 104 105 CONECT 24 22 106 107 108 CONECT 25 26 75 20 CONECT 26 25 27 109 CONECT 27 28 26 110 111 CONECT 28 29 73 27 112 CONECT 29 31 70 28 30 CONECT 30 29 113 114 115 CONECT 31 32 29 116 117 CONECT 32 33 31 118 119 CONECT 33 32 67 34 120 CONECT 34 33 35 CONECT 35 54 36 34 121 CONECT 36 37 35 CONECT 37 41 36 38 122 CONECT 38 39 40 37 CONECT 39 38 CONECT 40 38 123 CONECT 41 43 37 42 124 CONECT 42 41 125 CONECT 43 44 54 41 126 CONECT 44 45 43 CONECT 45 44 52 46 127 CONECT 46 45 47 CONECT 47 46 50 48 128 CONECT 48 49 47 129 130 CONECT 49 48 131 CONECT 50 52 47 51 132 CONECT 51 50 133 CONECT 52 50 45 53 134 CONECT 53 52 135 CONECT 54 55 35 43 136 CONECT 55 54 56 CONECT 56 65 57 55 137 CONECT 57 58 56 CONECT 58 61 57 59 138 CONECT 59 60 58 139 140 CONECT 60 59 141 CONECT 61 63 58 62 142 CONECT 62 61 143 CONECT 63 65 61 64 144 CONECT 64 63 145 CONECT 65 56 63 66 146 CONECT 66 65 147 CONECT 67 33 70 68 69 CONECT 68 67 148 149 150 CONECT 69 67 151 152 153 CONECT 70 67 29 71 154 CONECT 71 70 72 155 156 CONECT 72 71 73 157 158 CONECT 73 72 28 75 74 CONECT 74 73 159 160 161 CONECT 75 73 25 77 76 CONECT 76 75 162 163 164 CONECT 77 75 79 78 165 CONECT 78 77 166 CONECT 79 77 17 80 167 CONECT 80 79 168 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 4 CONECT 86 4 CONECT 87 4 CONECT 88 8 CONECT 89 9 CONECT 90 14 CONECT 91 14 CONECT 92 14 CONECT 93 15 CONECT 94 16 CONECT 95 16 CONECT 96 16 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 21 CONECT 103 23 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 24 CONECT 109 26 CONECT 110 27 CONECT 111 27 CONECT 112 28 CONECT 113 30 CONECT 114 30 CONECT 115 30 CONECT 116 31 CONECT 117 31 CONECT 118 32 CONECT 119 32 CONECT 120 33 CONECT 121 35 CONECT 122 37 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 45 CONECT 128 47 CONECT 129 48 CONECT 130 48 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 52 CONECT 135 53 CONECT 136 54 CONECT 137 56 CONECT 138 58 CONECT 139 59 CONECT 140 59 CONECT 141 60 CONECT 142 61 CONECT 143 62 CONECT 144 63 CONECT 145 64 CONECT 146 65 CONECT 147 66 CONECT 148 68 CONECT 149 68 CONECT 150 68 CONECT 151 69 CONECT 152 69 CONECT 153 69 CONECT 154 70 CONECT 155 71 CONECT 156 71 CONECT 157 72 CONECT 158 72 CONECT 159 74 CONECT 160 74 CONECT 161 74 CONECT 162 76 CONECT 163 76 CONECT 164 76 CONECT 165 77 CONECT 166 78 CONECT 167 79 CONECT 168 80 MASTER 0 0 0 0 0 0 0 0 168 0 350 0 END SMILES for NP0033947 (xanifolia-Y3)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0033947 (xanifolia-Y3)InChI=1S/C57H88O23/c1-12-24(3)47(71)79-44-45(80-48(72)25(4)13-2)57(23-60)27(20-52(44,5)6)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(67)43(57)68)75-51-41(78-50-37(65)35(63)33(61)28(21-58)73-50)39(38(66)40(77-51)46(69)70)76-49-36(64)34(62)29(22-59)74-49/h12-14,27-45,49-51,58-68H,15-23H2,1-11H3,(H,69,70)/b24-12-,25-13-/t27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45+,49+,50+,51-,54+,55-,56+,57+/m1/s1 3D Structure for NP0033947 (xanifolia-Y3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H88O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1141.3080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1140.57164 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aR,14aS,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aR,14aS,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H88O23/c1-12-24(3)47(71)79-44-45(80-48(72)25(4)13-2)57(23-60)27(20-52(44,5)6)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(67)43(57)68)75-51-41(78-50-37(65)35(63)33(61)28(21-58)73-50)39(38(66)40(77-51)46(69)70)76-49-36(64)34(62)29(22-59)74-49/h12-14,27-45,49-51,58-68H,15-23H2,1-11H3,(H,69,70)/b24-12-,25-13-/t27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45+,49+,50+,51-,54+,55-,56+,57+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IKGKAFZGBWHFKI-XYINOVMKSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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