Showing NP-Card for hederifolioside D (NP0041093)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:05:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041093 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | hederifolioside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | hederifolioside D is found in Cyclamen hederifolium. hederifolioside D was first documented in 2012 (Altunkeyik, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041093 (hederifolioside D)
Mrv1652306212101053D
200210 0 0 0 0 999 V2000
0.4998 -2.9003 -3.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 -2.0685 -2.3451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0390 -3.0969 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -1.3553 -2.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1975 -2.3248 -3.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 -1.9131 -2.9429 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9721 -1.2811 -4.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -2.1599 -5.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7832 -3.4417 -5.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8545 -4.5491 -5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 -5.7174 -5.6852 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3837 -5.4683 -7.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -6.5573 -7.8587 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9711 -6.1336 -9.3344 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9083 -5.0695 -9.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 -7.7901 -7.6731 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.9362 -8.1314 -6.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1823 6.5630 3.3091 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8773 6.4081 5.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1283 7.6406 5.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3067 8.2489 4.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8100 9.0723 3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 6.6883 6.7524 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1518 -3.7272 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 -3.7753 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 -1.0068 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -1.1643 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -2.3723 -5.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 -1.5927 -6.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5062 -3.5715 -5.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4000 -5.9074 -5.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9388 -6.7569 -7.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2728 -6.9613 -9.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8149 -4.0503 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2019 -3.4779 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 -0.6609 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1999 -0.7480 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8465 -3.8596 3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9943 -5.4732 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1429 0.3803 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
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64164 1 0 0 0 0
M END
3D MOL for NP0041093 (hederifolioside D)
RDKit 3D
200210 0 0 0 0 0 0 0 0999 V2000
0.4998 -2.9003 -3.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 -2.0685 -2.3451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0390 -3.0969 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -1.3553 -2.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1975 -2.3248 -3.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 -1.9131 -2.9429 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9721 -1.2811 -4.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -2.1599 -5.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 -3.4417 -5.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8545 -4.5491 -5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 -5.7174 -5.6852 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3837 -5.4683 -7.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -6.5573 -7.8587 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9711 -6.1336 -9.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9083 -5.0695 -9.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 -7.7901 -7.6731 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5602 -8.9160 -8.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 -8.1314 -6.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0322 -9.2398 -6.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -6.9317 -5.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5842 -7.3523 -3.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 -6.6503 -3.0642 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4354 -6.4526 -1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 -7.5992 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 -7.7495 -0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8066 -6.9892 0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 -7.2791 -1.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6895 -8.0461 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -7.4335 -2.8733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3874 -7.0053 -3.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -3.3577 -3.7012 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2495 -4.5518 -3.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 -3.1532 -2.6119 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1099 -3.0628 -1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1854 -3.1424 -0.2411 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9905 -1.8373 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1473 -1.2506 0.9180 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8304 -0.2537 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9315 0.3724 0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1568 -2.2685 1.4807 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9130 -1.7134 2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3827 -3.4813 1.9768 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2595 -4.4153 2.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6940 -4.1706 0.7983 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6106 -4.9760 1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 -0.1437 -3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 0.8594 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 0.2513 -2.8934 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7868 -0.0935 -4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 1.3160 -2.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7114 1.9946 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 2.8244 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 2.8363 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7848 3.9116 0.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1095 4.6581 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 5.7329 2.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1784 5.0615 3.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 6.5630 3.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 5.6991 4.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 6.4081 5.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6843 6.9313 4.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 7.6406 5.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3067 8.2489 4.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 9.0723 3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 6.6883 6.7524 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3933 7.3728 7.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 6.0448 7.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0962 5.0594 8.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 5.4129 6.4268 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7523 5.0709 7.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 3.8588 6.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7696 4.0937 6.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 2.9291 6.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3837 2.9140 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3216 1.8447 7.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 1.5993 6.3697 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4473 1.5767 4.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 1.4216 7.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8750 0.6103 8.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0450 2.7595 7.7204 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6325 2.6296 7.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5550 6.6874 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2251 5.9693 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3403 4.8781 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2024 5.6037 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 5.9379 -2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 4.0778 -1.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4054 3.6699 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 2.8404 -2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 1.8895 -1.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8261 1.1588 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 0.7448 -1.9008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5600 0.2577 -3.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -0.5058 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 -1.5622 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 -0.9931 -1.9402 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5687 -2.3310 -4.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 -3.3149 -3.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1796 -3.7520 -3.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2304 -2.5946 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -3.7272 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 -3.7753 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 -1.0068 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -1.1643 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -2.3723 -5.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 -1.5927 -6.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5062 -3.5715 -5.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4000 -5.9074 -5.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9388 -6.7569 -7.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 -5.7633 -9.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 -6.9613 -9.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7810 -5.3975 -9.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 -7.6053 -8.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0323 -9.6812 -8.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -8.4969 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9248 -9.3614 -5.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 -6.7144 -5.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 -5.6538 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -8.4889 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 -7.4545 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 -8.7926 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -6.1482 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -6.2379 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -7.8990 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 -8.4969 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 -6.0453 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 -2.5337 -3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4145 -4.5634 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 -4.0503 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2019 -3.4779 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 -0.6609 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 0.5157 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -0.7480 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2687 1.0539 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8840 -2.5819 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2652 -0.8600 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -3.1854 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8465 -3.8596 3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3769 -4.8779 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -5.4732 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 -0.4683 -4.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 0.3803 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4530 1.2626 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 1.7015 -3.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.2949 -5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -0.9760 -4.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 0.7461 -4.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4922 2.1139 -3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 2.6741 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 1.2746 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 3.5017 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6292 3.3960 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 5.1505 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 3.9206 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 4.3370 3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7720 5.8067 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8632 4.5254 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 7.3049 3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 7.0974 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 7.2265 5.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4654 8.4642 6.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 7.4698 4.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9372 8.8657 5.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1491 8.5227 3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 5.9005 6.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 6.7414 8.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 6.7832 8.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 4.3425 8.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 4.5072 6.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 3.5904 5.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3426 3.0729 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9255 3.8585 8.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7182 2.8118 8.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8070 1.9121 8.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5523 0.7471 6.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 1.7122 4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8450 0.8884 6.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -0.2613 8.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 3.0351 8.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 1.8579 8.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2737 7.3894 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 7.3040 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1676 5.5377 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 6.7203 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 5.8957 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3803 4.7302 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 3.3038 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 2.2733 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4023 0.6480 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4884 -2.3367 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 -0.6071 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
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20 18 1 0
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54 84 1 0
4 2 1 0
48 50 1 0
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94 92 1 0
50 92 1 0
54 55 1 0
84 83 1 0
83 82 1 0
82 56 1 0
56 55 1 0
2 96 1 0
56 58 1 1
48 47 1 0
90 91 1 1
48 96 1 0
4 5 1 0
50 51 1 0
92 93 1 6
92 90 1 0
84 85 1 6
2 1 1 6
53 52 2 0
2 3 1 0
53 90 1 0
52 51 1 0
46 4 1 0
46 47 1 0
48 49 1 6
96200 1 1
53 54 1 0
90 89 1 0
7 6 1 0
87 88 1 0
56 57 1 0
9 10 1 0
58 59 1 0
31 32 1 0
37 38 1 0
33 34 1 0
38 39 1 0
23 22 1 0
14 15 1 0
25 26 1 0
27 28 1 0
29 30 1 0
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74 75 1 0
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78 76 1 0
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69 67 1 0
67 65 1 0
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62 61 1 0
61 60 1 0
65 66 1 0
67 68 1 0
69 70 1 0
35 44 1 0
62 63 1 0
44 42 1 0
63 64 1 0
60 59 1 0
42 40 1 0
85 86 2 0
40 37 1 0
85185 1 0
71 70 1 0
22 21 1 0
11 10 1 0
6 5 1 0
35 34 1 0
77176 1 0
71170 1 6
76175 1 6
78177 1 6
79178 1 0
80179 1 1
81180 1 0
73171 1 6
74172 1 0
74173 1 0
75174 1 0
19116 1 0
26122 1 0
22118 1 6
25121 1 1
27123 1 1
28124 1 0
29125 1 6
30126 1 0
24119 1 0
24120 1 0
17114 1 0
11108 1 1
16113 1 6
18115 1 1
20117 1 6
13109 1 1
14110 1 0
14111 1 0
6104 1 1
9107 1 6
31127 1 6
32128 1 0
33129 1 1
8105 1 0
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41136 1 0
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43138 1 0
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94196 1 0
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50148 1 6
52151 1 0
51149 1 0
51150 1 0
49145 1 0
49146 1 0
49147 1 0
1 97 1 0
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3100 1 0
3101 1 0
3102 1 0
89188 1 0
89189 1 0
87186 1 6
54152 1 1
83183 1 0
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82181 1 0
82182 1 0
55153 1 0
55154 1 0
58158 1 0
58159 1 0
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57155 1 0
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38133 1 0
39134 1 0
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66166 1 0
60160 1 1
65165 1 6
67167 1 1
68168 1 0
69169 1 6
62161 1 1
63162 1 0
63163 1 0
64164 1 0
M END
3D SDF for NP0041093 (hederifolioside D)
Mrv1652306212101053D
200210 0 0 0 0 999 V2000
0.4998 -2.9003 -3.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 -2.0685 -2.3451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0390 -3.0969 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -1.3553 -2.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1975 -2.3248 -3.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 -1.9131 -2.9429 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9721 -1.2811 -4.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -2.1599 -5.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7832 -3.4417 -5.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8545 -4.5491 -5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 -5.7174 -5.6852 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3837 -5.4683 -7.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -6.5573 -7.8587 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9711 -6.1336 -9.3344 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9083 -5.0695 -9.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 -7.7901 -7.6731 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5602 -8.9160 -8.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 -8.1314 -6.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0322 -9.2398 -6.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -6.9317 -5.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5842 -7.3523 -3.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 -6.6503 -3.0642 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4354 -6.4526 -1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 -7.5992 -0.9786 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9495 -7.7495 -0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8066 -6.9892 0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 -7.2791 -1.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6895 -8.0461 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -7.4335 -2.8733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3874 -7.0053 -3.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -3.3577 -3.7012 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2495 -4.5518 -3.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 -3.1532 -2.6119 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1099 -3.0628 -1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1854 -3.1424 -0.2411 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9905 -1.8373 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1473 -1.2506 0.9180 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8304 -0.2537 -0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9315 0.3724 0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1568 -2.2685 1.4807 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9130 -1.7134 2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3827 -3.4813 1.9768 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2595 -4.4153 2.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6940 -4.1706 0.7983 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6106 -4.9760 1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 -0.1437 -3.4672 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1073 0.8594 -3.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3229 0.2513 -2.8934 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7868 -0.0935 -4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 1.3160 -2.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7114 1.9946 -1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6076 2.8244 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 2.8363 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7848 3.9116 0.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1095 4.6581 1.6409 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0143 5.7329 2.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1784 5.0615 3.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 6.5630 3.3091 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6116 5.6991 4.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 6.4081 5.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6843 6.9313 4.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 7.6406 5.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3067 8.2489 4.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8100 9.0723 3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 6.6883 6.7524 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3933 7.3728 7.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 6.0448 7.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0962 5.0594 8.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 5.4129 6.4268 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7523 5.0709 7.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 3.8588 6.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7696 4.0937 6.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 2.9291 6.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3837 2.9140 7.9733 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3216 1.8447 7.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 1.5993 6.3697 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4473 1.5767 4.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 1.4216 7.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8750 0.6103 8.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0450 2.7595 7.7204 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6325 2.6296 7.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5550 6.6874 1.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2251 5.9693 0.0337 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3403 4.8781 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2024 5.6037 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 5.9379 -2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 4.0778 -1.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4054 3.6699 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 2.8404 -2.2304 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7197 1.8895 -1.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8261 1.1588 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 0.7448 -1.9008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5600 0.2577 -3.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -0.5058 -0.9961 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5929 -1.5622 -1.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2102 -0.9931 -1.9402 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5687 -2.3310 -4.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 -3.3149 -3.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1796 -3.7520 -3.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2304 -2.5946 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -3.7272 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 -3.7753 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 -1.0068 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -1.1643 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -2.3723 -5.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 -1.5927 -6.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5062 -3.5715 -5.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4000 -5.9074 -5.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9388 -6.7569 -7.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 -5.7633 -9.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 -6.9613 -9.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7810 -5.3975 -9.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 -7.6053 -8.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0323 -9.6812 -8.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -8.4969 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9248 -9.3614 -5.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 -6.7144 -5.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 -5.6538 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -8.4889 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 -7.4545 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 -8.7926 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -6.1482 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -6.2379 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -7.8990 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 -8.4969 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 -6.0453 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 -2.5337 -3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4145 -4.5634 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 -4.0503 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2019 -3.4779 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 -0.6609 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 0.5157 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -0.7480 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2687 1.0539 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8840 -2.5819 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2652 -0.8600 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -3.1854 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8465 -3.8596 3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3769 -4.8779 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -5.4732 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 -0.4683 -4.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 0.3803 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4530 1.2626 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 1.7015 -3.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.2949 -5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -0.9760 -4.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 0.7461 -4.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4922 2.1139 -3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 2.6741 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 1.2746 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 3.5017 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6292 3.3960 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 5.1505 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 3.9206 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 4.3370 3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7720 5.8067 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8632 4.5254 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 7.3049 3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 7.0974 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 7.2265 5.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4654 8.4642 6.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 7.4698 4.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9372 8.8657 5.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1491 8.5227 3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 5.9005 6.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 6.7414 8.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 6.7832 8.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 4.3425 8.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 4.5072 6.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 3.5904 5.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3426 3.0729 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9255 3.8585 8.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7182 2.8118 8.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8070 1.9121 8.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5523 0.7471 6.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 1.7122 4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8450 0.8884 6.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -0.2613 8.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 3.0351 8.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 1.8579 8.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2737 7.3894 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 7.3040 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1676 5.5377 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 6.7203 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 5.8957 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3803 4.7302 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 3.3038 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 2.2733 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 3.1997 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3582 0.4173 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 0.6480 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 1.8192 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 0.0907 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 0.9844 -3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 -0.7010 -3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5017 -1.0194 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -0.1932 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0497 -2.0613 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -2.3367 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 -0.6071 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
76 73 1 0 0 0 0
73 72 1 0 0 0 0
72 71 1 0 0 0 0
76 77 1 0 0 0 0
11 20 1 0 0 0 0
20 18 1 0 0 0 0
18 16 1 0 0 0 0
16 13 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
13 14 1 0 0 0 0
78 79 1 0 0 0 0
80 81 1 0 0 0 0
73 74 1 0 0 0 0
22 29 1 0 0 0 0
29 27 1 0 0 0 0
27 25 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
6 33 1 0 0 0 0
33 31 1 0 0 0 0
31 9 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
89 87 1 0 0 0 0
87 84 1 0 0 0 0
54 84 1 0 0 0 0
4 2 1 0 0 0 0
48 50 1 0 0 0 0
96 95 1 0 0 0 0
95 94 1 0 0 0 0
94 92 1 0 0 0 0
50 92 1 0 0 0 0
54 55 1 0 0 0 0
84 83 1 0 0 0 0
83 82 1 0 0 0 0
82 56 1 0 0 0 0
56 55 1 0 0 0 0
2 96 1 0 0 0 0
56 58 1 1 0 0 0
48 47 1 0 0 0 0
90 91 1 1 0 0 0
48 96 1 0 0 0 0
4 5 1 0 0 0 0
50 51 1 0 0 0 0
92 93 1 6 0 0 0
92 90 1 0 0 0 0
84 85 1 6 0 0 0
2 1 1 6 0 0 0
53 52 2 0 0 0 0
2 3 1 0 0 0 0
53 90 1 0 0 0 0
52 51 1 0 0 0 0
46 4 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 6 0 0 0
96200 1 1 0 0 0
53 54 1 0 0 0 0
90 89 1 0 0 0 0
7 6 1 0 0 0 0
87 88 1 0 0 0 0
56 57 1 0 0 0 0
9 10 1 0 0 0 0
58 59 1 0 0 0 0
31 32 1 0 0 0 0
37 38 1 0 0 0 0
33 34 1 0 0 0 0
38 39 1 0 0 0 0
23 22 1 0 0 0 0
14 15 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
71 80 1 0 0 0 0
74 75 1 0 0 0 0
80 78 1 0 0 0 0
78 76 1 0 0 0 0
60 69 1 0 0 0 0
69 67 1 0 0 0 0
67 65 1 0 0 0 0
65 62 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
35 44 1 0 0 0 0
62 63 1 0 0 0 0
44 42 1 0 0 0 0
63 64 1 0 0 0 0
60 59 1 0 0 0 0
42 40 1 0 0 0 0
85 86 2 0 0 0 0
40 37 1 0 0 0 0
85185 1 0 0 0 0
71 70 1 0 0 0 0
22 21 1 0 0 0 0
11 10 1 0 0 0 0
6 5 1 0 0 0 0
35 34 1 0 0 0 0
77176 1 0 0 0 0
71170 1 6 0 0 0
76175 1 6 0 0 0
78177 1 6 0 0 0
79178 1 0 0 0 0
80179 1 1 0 0 0
81180 1 0 0 0 0
73171 1 6 0 0 0
74172 1 0 0 0 0
74173 1 0 0 0 0
75174 1 0 0 0 0
19116 1 0 0 0 0
26122 1 0 0 0 0
22118 1 6 0 0 0
25121 1 1 0 0 0
27123 1 1 0 0 0
28124 1 0 0 0 0
29125 1 6 0 0 0
30126 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
17114 1 0 0 0 0
11108 1 1 0 0 0
16113 1 6 0 0 0
18115 1 1 0 0 0
20117 1 6 0 0 0
13109 1 1 0 0 0
14110 1 0 0 0 0
14111 1 0 0 0 0
6104 1 1 0 0 0
9107 1 6 0 0 0
31127 1 6 0 0 0
32128 1 0 0 0 0
33129 1 1 0 0 0
8105 1 0 0 0 0
8106 1 0 0 0 0
41136 1 0 0 0 0
35130 1 6 0 0 0
40135 1 6 0 0 0
42137 1 1 0 0 0
43138 1 0 0 0 0
44139 1 6 0 0 0
45140 1 0 0 0 0
37131 1 1 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
4103 1 1 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
95198 1 0 0 0 0
95199 1 0 0 0 0
94196 1 0 0 0 0
94197 1 0 0 0 0
50148 1 6 0 0 0
52151 1 0 0 0 0
51149 1 0 0 0 0
51150 1 0 0 0 0
49145 1 0 0 0 0
49146 1 0 0 0 0
49147 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
3100 1 0 0 0 0
3101 1 0 0 0 0
3102 1 0 0 0 0
89188 1 0 0 0 0
89189 1 0 0 0 0
87186 1 6 0 0 0
54152 1 1 0 0 0
83183 1 0 0 0 0
83184 1 0 0 0 0
82181 1 0 0 0 0
82182 1 0 0 0 0
55153 1 0 0 0 0
55154 1 0 0 0 0
58158 1 0 0 0 0
58159 1 0 0 0 0
91190 1 0 0 0 0
91191 1 0 0 0 0
91192 1 0 0 0 0
93193 1 0 0 0 0
93194 1 0 0 0 0
93195 1 0 0 0 0
88187 1 0 0 0 0
57155 1 0 0 0 0
57156 1 0 0 0 0
57157 1 0 0 0 0
38132 1 0 0 0 0
38133 1 0 0 0 0
39134 1 0 0 0 0
15112 1 0 0 0 0
66166 1 0 0 0 0
60160 1 1 0 0 0
65165 1 6 0 0 0
67167 1 1 0 0 0
68168 1 0 0 0 0
69169 1 6 0 0 0
62161 1 1 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
64164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041093
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])=O)[C@]([H])(O[H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]4([H])C3([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H104O32/c1-59(2)33-9-12-62(5)34(8-7-25-26-15-60(3,13-14-64(26,23-69)35(71)16-63(25,62)6)24-87-57-51(45(80)40(75)30(19-67)90-57)96-55-49(84)44(79)39(74)29(18-66)89-55)61(33,4)11-10-36(59)93-56-50(95-54-48(83)43(78)38(73)28(17-65)88-54)42(77)32(22-86-56)92-58-52(46(81)41(76)31(20-68)91-58)94-53-47(82)37(72)27(70)21-85-53/h7,23,26-58,65-68,70-84H,8-22,24H2,1-6H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58+,60+,61+,62-,63-,64-/m1/s1
> <INCHI_KEY>
RDWTYSJGDSFFQN-YROIHHCYSA-N
> <FORMULA>
C64H104O32
> <MOLECULAR_WEIGHT>
1385.504
> <EXACT_MASS>
1384.651071189
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
200
> <JCHEM_AVERAGE_POLARIZABILITY>
141.65196041250312
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbaldehyde
> <ALOGPS_LOGP>
-0.67
> <JCHEM_LOGP>
-5.439709032666668
> <ALOGPS_LOGS>
-2.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.160559105869739
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746107189802165
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428863135
> <JCHEM_POLAR_SURFACE_AREA>
512.2000000000002
> <JCHEM_REFRACTIVITY>
318.5441
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041093 (hederifolioside D)
RDKit 3D
200210 0 0 0 0 0 0 0 0999 V2000
0.4998 -2.9003 -3.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
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64164 1 0
M END
PDB for NP0041093 (hederifolioside D)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.500 -2.900 -3.592 0.00 0.00 C+0 HETATM 2 C UNK 0 0.869 -2.068 -2.345 0.00 0.00 C+0 HETATM 3 C UNK 0 1.039 -3.097 -1.190 0.00 0.00 C+0 HETATM 4 C UNK 0 2.252 -1.355 -2.532 0.00 0.00 C+0 HETATM 5 O UNK 0 3.197 -2.325 -3.002 0.00 0.00 O+0 HETATM 6 C UNK 0 4.564 -1.913 -2.943 0.00 0.00 C+0 HETATM 7 O UNK 0 4.972 -1.281 -4.159 0.00 0.00 O+0 HETATM 8 C UNK 0 4.968 -2.160 -5.290 0.00 0.00 C+0 HETATM 9 C UNK 0 5.783 -3.442 -5.059 0.00 0.00 C+0 HETATM 10 O UNK 0 4.854 -4.549 -5.050 0.00 0.00 O+0 HETATM 11 C UNK 0 5.380 -5.717 -5.685 0.00 0.00 C+0 HETATM 12 O UNK 0 5.384 -5.468 -7.092 0.00 0.00 O+0 HETATM 13 C UNK 0 5.913 -6.557 -7.859 0.00 0.00 C+0 HETATM 14 C UNK 0 5.971 -6.134 -9.334 0.00 0.00 C+0 HETATM 15 O UNK 0 6.908 -5.069 -9.526 0.00 0.00 O+0 HETATM 16 C UNK 0 5.027 -7.790 -7.673 0.00 0.00 C+0 HETATM 17 O UNK 0 5.560 -8.916 -8.375 0.00 0.00 O+0 HETATM 18 C UNK 0 4.936 -8.131 -6.186 0.00 0.00 C+0 HETATM 19 O UNK 0 4.032 -9.240 -6.031 0.00 0.00 O+0 HETATM 20 C UNK 0 4.474 -6.932 -5.348 0.00 0.00 C+0 HETATM 21 O UNK 0 4.584 -7.352 -3.971 0.00 0.00 O+0 HETATM 22 C UNK 0 3.731 -6.650 -3.064 0.00 0.00 C+0 HETATM 23 O UNK 0 4.435 -6.453 -1.830 0.00 0.00 O+0 HETATM 24 C UNK 0 4.371 -7.599 -0.979 0.00 0.00 C+0 HETATM 25 C UNK 0 2.950 -7.750 -0.423 0.00 0.00 C+0 HETATM 26 O UNK 0 2.807 -6.989 0.787 0.00 0.00 O+0 HETATM 27 C UNK 0 1.895 -7.279 -1.440 0.00 0.00 C+0 HETATM 28 O UNK 0 0.690 -8.046 -1.290 0.00 0.00 O+0 HETATM 29 C UNK 0 2.408 -7.434 -2.873 0.00 0.00 C+0 HETATM 30 O UNK 0 1.387 -7.005 -3.795 0.00 0.00 O+0 HETATM 31 C UNK 0 6.494 -3.358 -3.701 0.00 0.00 C+0 HETATM 32 O UNK 0 7.250 -4.552 -3.446 0.00 0.00 O+0 HETATM 33 C UNK 0 5.436 -3.153 -2.612 0.00 0.00 C+0 HETATM 34 O UNK 0 6.110 -3.063 -1.336 0.00 0.00 O+0 HETATM 35 C UNK 0 5.185 -3.142 -0.241 0.00 0.00 C+0 HETATM 36 O UNK 0 4.990 -1.837 0.306 0.00 0.00 O+0 HETATM 37 C UNK 0 6.147 -1.251 0.918 0.00 0.00 C+0 HETATM 38 C UNK 0 6.830 -0.254 -0.027 0.00 0.00 C+0 HETATM 39 O UNK 0 7.931 0.372 0.629 0.00 0.00 O+0 HETATM 40 C UNK 0 7.157 -2.268 1.481 0.00 0.00 C+0 HETATM 41 O UNK 0 7.913 -1.713 2.564 0.00 0.00 O+0 HETATM 42 C UNK 0 6.383 -3.481 1.977 0.00 0.00 C+0 HETATM 43 O UNK 0 7.260 -4.415 2.623 0.00 0.00 O+0 HETATM 44 C UNK 0 5.694 -4.171 0.798 0.00 0.00 C+0 HETATM 45 O UNK 0 4.611 -4.976 1.306 0.00 0.00 O+0 HETATM 46 C UNK 0 2.180 -0.144 -3.467 0.00 0.00 C+0 HETATM 47 C UNK 0 1.107 0.859 -3.034 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.323 0.251 -2.893 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.787 -0.094 -4.333 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.350 1.316 -2.258 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.711 1.995 -1.014 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.608 2.824 -0.170 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.945 2.836 -0.241 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.785 3.912 0.464 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.110 4.658 1.641 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.014 5.733 2.295 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.178 5.061 3.056 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.182 6.563 3.309 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.612 5.699 4.288 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.877 6.408 5.291 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.684 6.931 4.704 0.00 0.00 O+0 HETATM 62 C UNK 0 0.128 7.641 5.656 0.00 0.00 C+0 HETATM 63 C UNK 0 1.307 8.249 4.889 0.00 0.00 C+0 HETATM 64 O UNK 0 0.810 9.072 3.830 0.00 0.00 O+0 HETATM 65 C UNK 0 0.607 6.688 6.752 0.00 0.00 C+0 HETATM 66 O UNK 0 1.393 7.373 7.729 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.597 6.045 7.440 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.096 5.059 8.366 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.555 5.413 6.427 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.752 5.071 7.152 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.362 3.859 6.694 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.770 4.094 6.609 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.608 2.929 6.648 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.384 2.914 7.973 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.322 1.845 7.992 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.876 1.599 6.370 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.447 1.577 4.995 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.617 1.422 7.236 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.875 0.610 8.391 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.045 2.760 7.720 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.633 2.630 7.974 0.00 0.00 O+0 HETATM 82 C UNK 0 -4.555 6.687 1.209 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.225 5.969 0.034 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.340 4.878 -0.616 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.202 5.604 -1.346 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.236 5.938 -2.528 0.00 0.00 O+0 HETATM 87 C UNK 0 -5.138 4.078 -1.681 0.00 0.00 C+0 HETATM 88 O UNK 0 -6.405 3.670 -1.154 0.00 0.00 O+0 HETATM 89 C UNK 0 -4.386 2.840 -2.230 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.720 1.890 -1.172 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.826 1.159 -0.352 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.783 0.745 -1.901 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.560 0.258 -3.160 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.552 -0.506 -0.996 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.593 -1.562 -1.575 0.00 0.00 C+0 HETATM 96 C UNK 0 -0.210 -0.993 -1.940 0.00 0.00 C+0 HETATM 97 H UNK 0 0.569 -2.331 -4.519 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.510 -3.315 -3.518 0.00 0.00 H+0 HETATM 99 H UNK 0 1.180 -3.752 -3.712 0.00 0.00 H+0 HETATM 100 H UNK 0 1.230 -2.595 -0.235 0.00 0.00 H+0 HETATM 101 H UNK 0 0.152 -3.727 -1.071 0.00 0.00 H+0 HETATM 102 H UNK 0 1.879 -3.775 -1.377 0.00 0.00 H+0 HETATM 103 H UNK 0 2.581 -1.007 -1.543 0.00 0.00 H+0 HETATM 104 H UNK 0 4.691 -1.164 -2.155 0.00 0.00 H+0 HETATM 105 H UNK 0 3.931 -2.372 -5.577 0.00 0.00 H+0 HETATM 106 H UNK 0 5.418 -1.593 -6.112 0.00 0.00 H+0 HETATM 107 H UNK 0 6.506 -3.571 -5.873 0.00 0.00 H+0 HETATM 108 H UNK 0 6.400 -5.907 -5.332 0.00 0.00 H+0 HETATM 109 H UNK 0 6.939 -6.757 -7.522 0.00 0.00 H+0 HETATM 110 H UNK 0 4.997 -5.763 -9.668 0.00 0.00 H+0 HETATM 111 H UNK 0 6.273 -6.961 -9.983 0.00 0.00 H+0 HETATM 112 H UNK 0 7.781 -5.397 -9.252 0.00 0.00 H+0 HETATM 113 H UNK 0 4.020 -7.605 -8.068 0.00 0.00 H+0 HETATM 114 H UNK 0 5.032 -9.681 -8.065 0.00 0.00 H+0 HETATM 115 H UNK 0 5.907 -8.497 -5.826 0.00 0.00 H+0 HETATM 116 H UNK 0 3.925 -9.361 -5.069 0.00 0.00 H+0 HETATM 117 H UNK 0 3.424 -6.714 -5.578 0.00 0.00 H+0 HETATM 118 H UNK 0 3.502 -5.654 -3.447 0.00 0.00 H+0 HETATM 119 H UNK 0 4.673 -8.489 -1.543 0.00 0.00 H+0 HETATM 120 H UNK 0 5.093 -7.455 -0.169 0.00 0.00 H+0 HETATM 121 H UNK 0 2.781 -8.793 -0.134 0.00 0.00 H+0 HETATM 122 H UNK 0 3.304 -6.148 0.693 0.00 0.00 H+0 HETATM 123 H UNK 0 1.609 -6.238 -1.252 0.00 0.00 H+0 HETATM 124 H UNK 0 0.166 -7.899 -2.101 0.00 0.00 H+0 HETATM 125 H UNK 0 2.561 -8.497 -3.094 0.00 0.00 H+0 HETATM 126 H UNK 0 1.260 -6.045 -3.682 0.00 0.00 H+0 HETATM 127 H UNK 0 7.217 -2.534 -3.692 0.00 0.00 H+0 HETATM 128 H UNK 0 7.415 -4.563 -2.484 0.00 0.00 H+0 HETATM 129 H UNK 0 4.815 -4.050 -2.559 0.00 0.00 H+0 HETATM 130 H UNK 0 4.202 -3.478 -0.589 0.00 0.00 H+0 HETATM 131 H UNK 0 5.768 -0.661 1.763 0.00 0.00 H+0 HETATM 132 H UNK 0 6.117 0.516 -0.342 0.00 0.00 H+0 HETATM 133 H UNK 0 7.200 -0.748 -0.931 0.00 0.00 H+0 HETATM 134 H UNK 0 8.269 1.054 0.018 0.00 0.00 H+0 HETATM 135 H UNK 0 7.884 -2.582 0.722 0.00 0.00 H+0 HETATM 136 H UNK 0 8.265 -0.860 2.228 0.00 0.00 H+0 HETATM 137 H UNK 0 5.653 -3.185 2.741 0.00 0.00 H+0 HETATM 138 H UNK 0 7.846 -3.860 3.178 0.00 0.00 H+0 HETATM 139 H UNK 0 6.377 -4.878 0.312 0.00 0.00 H+0 HETATM 140 H UNK 0 4.994 -5.473 2.059 0.00 0.00 H+0 HETATM 141 H UNK 0 2.048 -0.468 -4.504 0.00 0.00 H+0 HETATM 142 H UNK 0 3.143 0.380 -3.463 0.00 0.00 H+0 HETATM 143 H UNK 0 1.453 1.263 -2.076 0.00 0.00 H+0 HETATM 144 H UNK 0 1.089 1.702 -3.737 0.00 0.00 H+0 HETATM 145 H UNK 0 0.040 -0.295 -5.018 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.425 -0.976 -4.376 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.320 0.746 -4.792 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.492 2.114 -3.001 0.00 0.00 H+0 HETATM 149 H UNK 0 0.075 2.674 -1.366 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.231 1.275 -0.348 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.075 3.502 0.492 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.629 3.396 0.931 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.189 5.151 1.308 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.802 3.921 2.395 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.807 4.337 3.788 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.772 5.807 3.598 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.863 4.525 2.393 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.823 7.305 3.803 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.379 7.097 2.788 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.501 7.226 5.675 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.465 8.464 6.075 0.00 0.00 H+0 HETATM 162 H UNK 0 1.924 7.470 4.430 0.00 0.00 H+0 HETATM 163 H UNK 0 1.937 8.866 5.536 0.00 0.00 H+0 HETATM 164 H UNK 0 0.149 8.523 3.367 0.00 0.00 H+0 HETATM 165 H UNK 0 1.239 5.901 6.323 0.00 0.00 H+0 HETATM 166 H UNK 0 1.479 6.741 8.474 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.125 6.783 8.057 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.768 4.343 8.410 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.083 4.507 6.022 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.993 3.590 5.698 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.343 3.073 5.846 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.926 3.858 8.097 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.718 2.812 8.835 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.807 1.912 8.835 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.552 0.747 6.494 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.234 1.712 4.436 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.845 0.888 6.666 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.172 -0.261 8.069 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.481 3.035 8.688 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.549 1.858 8.569 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.274 7.389 1.652 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.734 7.304 0.820 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.168 5.538 0.389 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.503 6.720 -0.718 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.335 5.896 -0.733 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.380 4.730 -2.530 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.921 3.304 -1.894 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.105 2.273 -2.833 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.608 3.200 -2.916 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.358 0.417 -0.955 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.402 0.648 0.520 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.599 1.819 0.042 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.620 0.091 -2.943 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.500 0.984 -3.976 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.221 -0.701 -3.546 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.502 -1.019 -0.806 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.171 -0.193 -0.016 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.050 -2.061 -2.433 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.488 -2.337 -0.807 0.00 0.00 H+0 HETATM 200 H UNK 0 0.177 -0.607 -0.987 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 4 96 1 3 CONECT 3 2 100 101 102 CONECT 4 2 5 46 103 CONECT 5 4 6 CONECT 6 33 7 5 104 CONECT 7 8 6 CONECT 8 9 7 105 106 CONECT 9 31 8 10 107 CONECT 10 9 11 CONECT 11 20 12 10 108 CONECT 12 13 11 CONECT 13 16 12 14 109 CONECT 14 13 15 110 111 CONECT 15 14 112 CONECT 16 18 13 17 113 CONECT 17 16 114 CONECT 18 20 16 19 115 CONECT 19 18 116 CONECT 20 11 18 21 117 CONECT 21 20 22 CONECT 22 29 23 21 118 CONECT 23 24 22 CONECT 24 25 23 119 120 CONECT 25 27 24 26 121 CONECT 26 25 122 CONECT 27 29 25 28 123 CONECT 28 27 124 CONECT 29 22 27 30 125 CONECT 30 29 126 CONECT 31 33 9 32 127 CONECT 32 31 128 CONECT 33 6 31 34 129 CONECT 34 33 35 CONECT 35 36 44 34 130 CONECT 36 37 35 CONECT 37 36 38 40 131 CONECT 38 37 39 132 133 CONECT 39 38 134 CONECT 40 41 42 37 135 CONECT 41 40 136 CONECT 42 43 44 40 137 CONECT 43 42 138 CONECT 44 45 35 42 139 CONECT 45 44 140 CONECT 46 4 47 141 142 CONECT 47 48 46 143 144 CONECT 48 50 47 96 49 CONECT 49 48 145 146 147 CONECT 50 48 92 51 148 CONECT 51 50 52 149 150 CONECT 52 53 51 151 CONECT 53 52 90 54 CONECT 54 84 55 53 152 CONECT 55 54 56 153 154 CONECT 56 82 55 58 57 CONECT 57 56 155 156 157 CONECT 58 56 59 158 159 CONECT 59 58 60 CONECT 60 69 61 59 160 CONECT 61 62 60 CONECT 62 65 61 63 161 CONECT 63 62 64 162 163 CONECT 64 63 164 CONECT 65 67 62 66 165 CONECT 66 65 166 CONECT 67 69 65 68 167 CONECT 68 67 168 CONECT 69 60 67 70 169 CONECT 70 69 71 CONECT 71 72 80 70 170 CONECT 72 73 71 CONECT 73 76 72 74 171 CONECT 74 73 75 172 173 CONECT 75 74 174 CONECT 76 73 77 78 175 CONECT 77 76 176 CONECT 78 79 80 76 177 CONECT 79 78 178 CONECT 80 81 71 78 179 CONECT 81 80 180 CONECT 82 83 56 181 182 CONECT 83 84 82 183 184 CONECT 84 87 54 83 85 CONECT 85 84 86 185 CONECT 86 85 CONECT 87 89 84 88 186 CONECT 88 87 187 CONECT 89 87 90 188 189 CONECT 90 91 92 53 89 CONECT 91 90 190 191 192 CONECT 92 94 50 93 90 CONECT 93 92 193 194 195 CONECT 94 95 92 196 197 CONECT 95 96 94 198 199 CONECT 96 95 2 48 200 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 3 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 6 CONECT 105 8 CONECT 106 8 CONECT 107 9 CONECT 108 11 CONECT 109 13 CONECT 110 14 CONECT 111 14 CONECT 112 15 CONECT 113 16 CONECT 114 17 CONECT 115 18 CONECT 116 19 CONECT 117 20 CONECT 118 22 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 26 CONECT 123 27 CONECT 124 28 CONECT 125 29 CONECT 126 30 CONECT 127 31 CONECT 128 32 CONECT 129 33 CONECT 130 35 CONECT 131 37 CONECT 132 38 CONECT 133 38 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 46 CONECT 143 47 CONECT 144 47 CONECT 145 49 CONECT 146 49 CONECT 147 49 CONECT 148 50 CONECT 149 51 CONECT 150 51 CONECT 151 52 CONECT 152 54 CONECT 153 55 CONECT 154 55 CONECT 155 57 CONECT 156 57 CONECT 157 57 CONECT 158 58 CONECT 159 58 CONECT 160 60 CONECT 161 62 CONECT 162 63 CONECT 163 63 CONECT 164 64 CONECT 165 65 CONECT 166 66 CONECT 167 67 CONECT 168 68 CONECT 169 69 CONECT 170 71 CONECT 171 73 CONECT 172 74 CONECT 173 74 CONECT 174 75 CONECT 175 76 CONECT 176 77 CONECT 177 78 CONECT 178 79 CONECT 179 80 CONECT 180 81 CONECT 181 82 CONECT 182 82 CONECT 183 83 CONECT 184 83 CONECT 185 85 CONECT 186 87 CONECT 187 88 CONECT 188 89 CONECT 189 89 CONECT 190 91 CONECT 191 91 CONECT 192 91 CONECT 193 93 CONECT 194 93 CONECT 195 93 CONECT 196 94 CONECT 197 94 CONECT 198 95 CONECT 199 95 CONECT 200 96 MASTER 0 0 0 0 0 0 0 0 200 0 420 0 END SMILES for NP0041093 (hederifolioside D)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])=O)[C@]([H])(O[H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]4([H])C3([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041093 (hederifolioside D)InChI=1S/C64H104O32/c1-59(2)33-9-12-62(5)34(8-7-25-26-15-60(3,13-14-64(26,23-69)35(71)16-63(25,62)6)24-87-57-51(45(80)40(75)30(19-67)90-57)96-55-49(84)44(79)39(74)29(18-66)89-55)61(33,4)11-10-36(59)93-56-50(95-54-48(83)43(78)38(73)28(17-65)88-54)42(77)32(22-86-56)92-58-52(46(81)41(76)31(20-68)91-58)94-53-47(82)37(72)27(70)21-85-53/h7,23,26-58,65-68,70-84H,8-22,24H2,1-6H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58+,60+,61+,62-,63-,64-/m1/s1 3D Structure for NP0041093 (hederifolioside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H104O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1385.5040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1384.65107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])=O)[C@]([H])(O[H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]4([H])C3([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H104O32/c1-59(2)33-9-12-62(5)34(8-7-25-26-15-60(3,13-14-64(26,23-69)35(71)16-63(25,62)6)24-87-57-51(45(80)40(75)30(19-67)90-57)96-55-49(84)44(79)39(74)29(18-66)89-55)61(33,4)11-10-36(59)93-56-50(95-54-48(83)43(78)38(73)28(17-65)88-54)42(77)32(22-86-56)92-58-52(46(81)41(76)31(20-68)91-58)94-53-47(82)37(72)27(70)21-85-53/h7,23,26-58,65-68,70-84H,8-22,24H2,1-6H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58+,60+,61+,62-,63-,64-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RDWTYSJGDSFFQN-YROIHHCYSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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