Showing NP-Card for foliatheasaponin III (NP0032758)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:28:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032758 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | foliatheasaponin III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | foliatheasaponin III is found in Camellia sinensis. foliatheasaponin III was first documented in 2007 (Morikawa, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032758 (foliatheasaponin III)
Mrv1652306202101283D
182190 0 0 0 0 999 V2000
9.7975 -9.5145 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5085 -8.7021 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6319 -3.8539 0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.9699 -2.4593 -0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 -2.8748 0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6082 -1.6333 -0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7551 -0.8550 -0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 -3.5987 0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0915 -4.3720 -1.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1182 -5.5412 -1.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.7526 -5.6732 -2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4600 -0.0472 0.7605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2728 1.0384 0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6342 2.1207 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1263 1.7871 -0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.4063 5.2371 -3.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5501 6.4940 -3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4324 7.1938 -3.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.8213 6.0612 -1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4791 2.5036 -8.1310 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.7282 1.1846 -7.4084 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.9419 1.4324 -5.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7940 0.1771 -5.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3799 3.7124 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0950 2.4673 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2286 2.5726 -0.5925 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7637 2.6684 0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8324 2.7557 1.7099 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1871 2.9716 3.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.6858 1.4748 1.6635 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.2331 1.2864 0.2489 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.1131 1.3252 -0.7960 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7226 1.3335 -2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 1.2112 1.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.1724 -3.4097 3.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1291 -4.6981 4.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7455 -2.4004 4.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7626 -9.2044 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7685 -10.5619 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3366 -9.4640 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9043 -7.3140 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3353 -2.5413 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5535 -1.3009 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 -4.3835 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0743 -7.7107 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -6.8215 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 -7.0841 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9790 -5.7761 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3531 -4.7928 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4002 -6.5537 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2230 1.9107 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 2.2403 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 3.1176 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1395 -2.2116 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0584 0.3361 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2205 -4.0844 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2036 -1.3685 3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3003 -0.5504 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3166 -1.7653 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 -5.4865 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 -4.9663 4.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 -4.5761 5.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0032758 (foliatheasaponin III)
RDKit 3D
182190 0 0 0 0 0 0 0 0999 V2000
9.7975 -9.5145 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5085 -8.7021 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1467 -7.5060 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9484 -6.8118 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9586 -6.7718 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6214 -6.7330 1.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3431 -6.1522 -0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1906 -5.3317 -0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6319 -3.8539 0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6777 -3.7626 1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -3.0505 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7576 -3.0750 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9699 -2.4593 -0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 -2.8748 0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6082 -1.6333 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7551 -0.8550 -0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 -3.5987 0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0915 -4.3720 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1182 -5.5412 -1.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3781 -6.8653 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7526 -5.6732 -2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 -2.6021 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0032758 (foliatheasaponin III)
Mrv1652306202101283D
182190 0 0 0 0 999 V2000
9.7975 -9.5145 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.9586 -6.7718 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1906 -5.3317 -0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6319 -3.8539 0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.6082 -1.6333 -0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7551 -0.8550 -0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.4289 -2.3843 1.8773 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4786 -3.5386 2.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1724 -3.4097 3.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1291 -4.6981 4.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7455 -2.4004 4.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7626 -9.2044 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7685 -10.5619 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3366 -9.4640 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4122 -9.1718 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3992 -6.7884 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1734 -5.7827 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9043 -7.3140 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7757 -5.6434 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 -3.6111 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6857 -2.5816 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3353 -2.5413 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9892 -4.1092 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6829 -1.9267 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7626 -0.9461 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5535 -1.3009 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 -4.3835 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -4.7642 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 -3.6872 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0743 -7.7107 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -6.8215 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 -7.0841 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9790 -5.7761 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3531 -4.7928 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4002 -6.5537 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 -2.4302 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 -1.2604 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6042 -0.2569 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 0.5075 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 1.9107 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 2.2403 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 3.1176 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 2.3589 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 1.0752 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 3.1234 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 3.5924 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5712 1.2456 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 2.7022 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 4.5697 -3.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 7.1059 -3.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1700 6.4256 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9382 6.5192 -4.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 3.6291 -3.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2729 4.5628 -4.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7763 7.2397 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5206 8.2124 -3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5397 7.4960 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6971 5.6285 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4187 6.1039 -4.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7659 4.3973 -4.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4145 3.7941 -3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5437 2.1660 -4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3647 3.0095 -8.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3640 4.2556 -7.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3491 3.1608 -8.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1870 3.0999 -9.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 0.4916 -7.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7634 0.5708 -8.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9739 1.7494 -5.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3667 -0.4505 -5.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 4.3821 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8058 3.4697 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4501 3.6312 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 3.8915 3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9429 3.0294 3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6235 1.9217 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5098 1.5282 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 0.5208 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9758 2.0606 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3689 -0.5935 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5008 0.4165 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2852 0.5337 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 1.6675 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 3.0052 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 2.6466 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 -0.1590 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 0.8806 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5851 -0.4880 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 -0.3792 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -0.0557 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 -1.2272 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 -2.2116 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -2.3404 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 0.3361 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 0.5079 3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 -0.8834 4.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -3.8706 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 -3.0290 3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2205 -4.0844 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2036 -1.3685 3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3003 -0.5504 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3166 -1.7653 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 -5.4865 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 -4.9663 4.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 -4.5761 5.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
29 28 1 0 0 0 0
30 73 1 0 0 0 0
73 76 1 0 0 0 0
26 28 1 0 0 0 0
26 76 1 0 0 0 0
62 71 1 0 0 0 0
71 69 1 0 0 0 0
69 67 1 0 0 0 0
67 64 1 0 0 0 0
26 25 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
25 79 1 0 0 0 0
64 63 1 0 0 0 0
63 62 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
25 24 1 0 0 0 0
79 81 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
22 81 1 0 0 0 0
42 49 1 0 0 0 0
49 47 1 0 0 0 0
47 45 1 0 0 0 0
45 44 1 0 0 0 0
22 17 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 14 1 0 0 0 0
17 14 1 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
71 72 1 0 0 0 0
17 18 1 0 0 0 0
14 9 1 0 0 0 0
9 8 1 0 0 0 0
8 19 1 0 0 0 0
19 18 1 0 0 0 0
30 31 1 0 0 0 0
51 58 1 0 0 0 0
73 74 1 1 0 0 0
58 56 1 0 0 0 0
26 27 1 1 0 0 0
56 54 1 0 0 0 0
79 80 1 1 0 0 0
54 53 1 0 0 0 0
14 15 1 6 0 0 0
53 52 1 0 0 0 0
19 20 1 1 0 0 0
52 51 1 0 0 0 0
8 7 1 0 0 0 0
54 55 1 0 0 0 0
9 10 1 0 0 0 0
56 57 1 0 0 0 0
19 21 1 0 0 0 0
32 60 1 0 0 0 0
84 85 1 0 0 0 0
60 40 1 0 0 0 0
81 82 1 1 0 0 0
40 38 1 0 0 0 0
73 75 1 0 0 0 0
38 34 1 0 0 0 0
85 86 1 0 0 0 0
34 33 1 0 0 0 0
86 88 2 0 0 0 0
33 32 1 0 0 0 0
86 87 1 0 0 0 0
10 11 1 0 0 0 0
38 39 1 0 0 0 0
11 12 1 0 0 0 0
40 41 1 0 0 0 0
11 13 2 0 0 0 0
60 61 1 0 0 0 0
15 16 1 0 0 0 0
7 5 1 0 0 0 0
58 59 1 0 0 0 0
5 3 1 0 0 0 0
35 37 1 0 0 0 0
5 6 2 0 0 0 0
29 30 1 0 0 0 0
3 2 2 0 0 0 0
3 4 1 0 0 0 0
51 50 1 0 0 0 0
2 1 1 0 0 0 0
49 50 1 0 0 0 0
62 61 1 0 0 0 0
35 36 2 0 0 0 0
65 66 1 0 0 0 0
2 92 1 0 0 0 0
64 65 1 0 0 0 0
42 41 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
68155 1 0 0 0 0
62149 1 6 0 0 0
67154 1 1 0 0 0
69156 1 6 0 0 0
70157 1 0 0 0 0
71158 1 6 0 0 0
72159 1 0 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
64150 1 6 0 0 0
66153 1 0 0 0 0
59147 1 0 0 0 0
51139 1 1 0 0 0
54142 1 6 0 0 0
55143 1 0 0 0 0
56144 1 1 0 0 0
57145 1 0 0 0 0
58146 1 6 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
46135 1 0 0 0 0
42131 1 6 0 0 0
45134 1 1 0 0 0
47136 1 6 0 0 0
48137 1 0 0 0 0
49138 1 1 0 0 0
44132 1 0 0 0 0
44133 1 0 0 0 0
32125 1 6 0 0 0
38128 1 1 0 0 0
39129 1 0 0 0 0
40130 1 6 0 0 0
60148 1 1 0 0 0
34126 1 6 0 0 0
37127 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
30124 1 6 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
76166 1 6 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
25116 1 6 0 0 0
23113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
83177 1 0 0 0 0
83178 1 0 0 0 0
84179 1 6 0 0 0
17104 1 1 0 0 0
9 97 1 6 0 0 0
8 96 1 1 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
80171 1 0 0 0 0
80172 1 0 0 0 0
80173 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
82174 1 0 0 0 0
82175 1 0 0 0 0
82176 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
87180 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
16103 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032758
> <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([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([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])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H94O27/c1-12-25(2)51(77)88-48-49(81-27(4)65)61(24-63)29(19-56(48,5)6)28-13-14-34-58(9)17-16-35(57(7,8)33(58)15-18-59(34,10)60(28,11)20-36(61)80-26(3)64)83-55-47(87-53-42(73)40(71)39(70)32(21-62)82-53)44(43(74)45(85-55)50(75)76)84-54-46(38(69)31(67)23-79-54)86-52-41(72)37(68)30(66)22-78-52/h12-13,29-49,52-55,62-63,66-74H,14-24H2,1-11H3,(H,75,76)/b25-12-/t29-,30-,31+,32-,33+,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,52+,53+,54+,55-,58+,59-,60-,61+/m1/s1
> <INCHI_KEY>
MCWLZVCTIGKQFG-LZCBXDEJSA-N
> <FORMULA>
C61H94O27
> <MOLECULAR_WEIGHT>
1259.396
> <EXACT_MASS>
1258.598247767
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
132.03081672425924
> <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,8R,8aR,9R,10R,12aR,14aS,14bR)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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>
1.64
> <JCHEM_LOGP>
0.33454129133333105
> <ALOGPS_LOGS>
-3.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.9119426126771
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
412.57000000000005
> <JCHEM_REFRACTIVITY>
297.6489000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aR,14aS,14bR)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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 NP0032758 (foliatheasaponin III)
RDKit 3D
182190 0 0 0 0 0 0 0 0999 V2000
9.7975 -9.5145 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5085 -8.7021 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1467 -7.5060 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9484 -6.8118 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9586 -6.7718 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6214 -6.7330 1.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3431 -6.1522 -0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1906 -5.3317 -0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6319 -3.8539 0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6777 -3.7626 1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -3.0505 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7576 -3.0750 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9699 -2.4593 -0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 -2.8748 0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6082 -1.6333 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7551 -0.8550 -0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 -3.5987 0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0915 -4.3720 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1182 -5.5412 -1.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3781 -6.8653 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7526 -5.6732 -2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 -2.6021 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 -2.0743 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -0.8985 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -0.0472 0.7605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2728 1.0384 0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6342 2.1207 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1263 1.7871 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 2.7150 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 1.9850 -0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5110 2.8931 -0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 3.4274 -1.5944 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1465 4.6381 -1.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 5.2371 -3.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5501 6.4940 -3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 7.6373 -2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 6.2325 -3.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 5.5976 -3.2304 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0890 6.0282 -4.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7773 4.3748 -2.9303 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1684 4.7371 -2.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8193 5.0216 -4.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7841 6.4367 -4.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4324 7.1938 -3.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8262 6.6673 -2.9098 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8213 6.0612 -1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2787 5.6312 -3.9310 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5649 5.1202 -3.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2719 4.4735 -4.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6569 3.7433 -5.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9554 2.5007 -5.3793 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8488 2.6846 -6.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2218 3.1699 -7.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4791 2.5036 -8.1310 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032758 (foliatheasaponin III)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 9.797 -9.515 1.727 0.00 0.00 C+0 HETATM 2 C UNK 0 10.508 -8.702 0.691 0.00 0.00 C+0 HETATM 3 C UNK 0 10.147 -7.506 0.187 0.00 0.00 C+0 HETATM 4 C UNK 0 10.948 -6.812 -0.876 0.00 0.00 C+0 HETATM 5 C UNK 0 8.959 -6.772 0.704 0.00 0.00 C+0 HETATM 6 O UNK 0 8.621 -6.733 1.875 0.00 0.00 O+0 HETATM 7 O UNK 0 8.343 -6.152 -0.334 0.00 0.00 O+0 HETATM 8 C UNK 0 7.191 -5.332 -0.025 0.00 0.00 C+0 HETATM 9 C UNK 0 7.632 -3.854 0.075 0.00 0.00 C+0 HETATM 10 O UNK 0 8.678 -3.763 1.072 0.00 0.00 O+0 HETATM 11 C UNK 0 9.790 -3.050 0.759 0.00 0.00 C+0 HETATM 12 C UNK 0 10.758 -3.075 1.900 0.00 0.00 C+0 HETATM 13 O UNK 0 9.970 -2.459 -0.298 0.00 0.00 O+0 HETATM 14 C UNK 0 6.441 -2.875 0.397 0.00 0.00 C+0 HETATM 15 C UNK 0 6.608 -1.633 -0.543 0.00 0.00 C+0 HETATM 16 O UNK 0 7.755 -0.855 -0.222 0.00 0.00 O+0 HETATM 17 C UNK 0 5.070 -3.599 0.147 0.00 0.00 C+0 HETATM 18 C UNK 0 5.091 -4.372 -1.182 0.00 0.00 C+0 HETATM 19 C UNK 0 6.118 -5.541 -1.145 0.00 0.00 C+0 HETATM 20 C UNK 0 5.378 -6.865 -0.853 0.00 0.00 C+0 HETATM 21 C UNK 0 6.753 -5.673 -2.547 0.00 0.00 C+0 HETATM 22 C UNK 0 3.934 -2.602 0.381 0.00 0.00 C+0 HETATM 23 C UNK 0 3.246 -2.074 -0.640 0.00 0.00 C+0 HETATM 24 C UNK 0 2.345 -0.899 -0.537 0.00 0.00 C+0 HETATM 25 C UNK 0 2.460 -0.047 0.761 0.00 0.00 C+0 HETATM 26 C UNK 0 1.273 1.038 0.816 0.00 0.00 C+0 HETATM 27 C UNK 0 1.634 2.121 1.867 0.00 0.00 C+0 HETATM 28 C UNK 0 1.126 1.787 -0.545 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.088 2.715 -0.628 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.402 1.985 -0.328 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.511 2.893 -0.316 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.866 3.427 -1.594 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.147 4.638 -1.790 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.406 5.237 -3.056 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.550 6.494 -3.125 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.881 7.637 -2.851 0.00 0.00 O+0 HETATM 37 O UNK 0 -0.277 6.232 -3.500 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.885 5.598 -3.230 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.089 6.028 -4.584 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.777 4.375 -2.930 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.168 4.737 -2.823 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.819 5.022 -4.059 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.784 6.437 -4.298 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.432 7.194 -3.261 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.826 6.667 -2.910 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.821 6.061 -1.607 0.00 0.00 O+0 HETATM 47 C UNK 0 -9.279 5.631 -3.931 0.00 0.00 C+0 HETATM 48 O UNK 0 -10.565 5.120 -3.532 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.272 4.473 -4.029 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.657 3.743 -5.220 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.955 2.501 -5.379 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.849 2.685 -6.269 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.222 3.170 -7.561 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.479 2.504 -8.131 0.00 0.00 C+0 HETATM 55 O UNK 0 -8.353 2.247 -9.535 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.728 1.185 -7.408 0.00 0.00 C+0 HETATM 57 O UNK 0 -9.886 0.528 -7.950 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.942 1.432 -5.914 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.794 0.177 -5.226 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.380 3.712 -1.596 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.095 2.467 -1.464 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.229 2.573 -0.593 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.764 2.668 0.756 0.00 0.00 O+0 HETATM 64 C UNK 0 -6.832 2.756 1.710 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.187 2.972 3.082 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.305 1.887 3.381 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.686 1.475 1.664 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.940 0.287 1.983 0.00 0.00 O+0 HETATM 69 C UNK 0 -8.233 1.286 0.249 0.00 0.00 C+0 HETATM 70 O UNK 0 -8.914 0.024 0.154 0.00 0.00 O+0 HETATM 71 C UNK 0 -7.113 1.325 -0.796 0.00 0.00 C+0 HETATM 72 O UNK 0 -7.723 1.333 -2.099 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.379 1.211 1.034 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.522 2.182 2.225 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.646 0.308 1.067 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.089 0.305 1.090 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.002 -0.630 2.310 0.00 0.00 C+0 HETATM 78 C UNK 0 1.165 -1.631 2.230 0.00 0.00 C+0 HETATM 79 C UNK 0 2.575 -0.990 2.029 0.00 0.00 C+0 HETATM 80 C UNK 0 2.903 -0.209 3.334 0.00 0.00 C+0 HETATM 81 C UNK 0 3.768 -2.115 1.830 0.00 0.00 C+0 HETATM 82 C UNK 0 3.432 -3.334 2.740 0.00 0.00 C+0 HETATM 83 C UNK 0 5.178 -1.533 2.232 0.00 0.00 C+0 HETATM 84 C UNK 0 6.429 -2.384 1.877 0.00 0.00 C+0 HETATM 85 O UNK 0 6.479 -3.539 2.748 0.00 0.00 O+0 HETATM 86 C UNK 0 7.172 -3.410 3.912 0.00 0.00 C+0 HETATM 87 C UNK 0 7.129 -4.698 4.674 0.00 0.00 C+0 HETATM 88 O UNK 0 7.745 -2.400 4.295 0.00 0.00 O+0 HETATM 89 H UNK 0 8.763 -9.204 1.889 0.00 0.00 H+0 HETATM 90 H UNK 0 9.768 -10.562 1.409 0.00 0.00 H+0 HETATM 91 H UNK 0 10.337 -9.464 2.678 0.00 0.00 H+0 HETATM 92 H UNK 0 11.412 -9.172 0.305 0.00 0.00 H+0 HETATM 93 H UNK 0 10.399 -6.788 -1.823 0.00 0.00 H+0 HETATM 94 H UNK 0 11.173 -5.783 -0.576 0.00 0.00 H+0 HETATM 95 H UNK 0 11.904 -7.314 -1.060 0.00 0.00 H+0 HETATM 96 H UNK 0 6.776 -5.643 0.942 0.00 0.00 H+0 HETATM 97 H UNK 0 8.061 -3.611 -0.905 0.00 0.00 H+0 HETATM 98 H UNK 0 11.686 -2.582 1.598 0.00 0.00 H+0 HETATM 99 H UNK 0 10.335 -2.541 2.755 0.00 0.00 H+0 HETATM 100 H UNK 0 10.989 -4.109 2.168 0.00 0.00 H+0 HETATM 101 H UNK 0 6.683 -1.927 -1.595 0.00 0.00 H+0 HETATM 102 H UNK 0 5.763 -0.946 -0.473 0.00 0.00 H+0 HETATM 103 H UNK 0 8.553 -1.301 -0.576 0.00 0.00 H+0 HETATM 104 H UNK 0 4.931 -4.383 0.897 0.00 0.00 H+0 HETATM 105 H UNK 0 4.091 -4.764 -1.407 0.00 0.00 H+0 HETATM 106 H UNK 0 5.333 -3.687 -2.004 0.00 0.00 H+0 HETATM 107 H UNK 0 6.074 -7.711 -0.815 0.00 0.00 H+0 HETATM 108 H UNK 0 4.854 -6.822 0.109 0.00 0.00 H+0 HETATM 109 H UNK 0 4.633 -7.084 -1.626 0.00 0.00 H+0 HETATM 110 H UNK 0 5.979 -5.776 -3.318 0.00 0.00 H+0 HETATM 111 H UNK 0 7.353 -4.793 -2.799 0.00 0.00 H+0 HETATM 112 H UNK 0 7.400 -6.554 -2.622 0.00 0.00 H+0 HETATM 113 H UNK 0 3.396 -2.430 -1.656 0.00 0.00 H+0 HETATM 114 H UNK 0 1.329 -1.260 -0.712 0.00 0.00 H+0 HETATM 115 H UNK 0 2.604 -0.257 -1.388 0.00 0.00 H+0 HETATM 116 H UNK 0 3.406 0.507 0.680 0.00 0.00 H+0 HETATM 117 H UNK 0 1.223 1.911 2.854 0.00 0.00 H+0 HETATM 118 H UNK 0 2.719 2.240 1.958 0.00 0.00 H+0 HETATM 119 H UNK 0 1.274 3.118 1.604 0.00 0.00 H+0 HETATM 120 H UNK 0 2.038 2.359 -0.759 0.00 0.00 H+0 HETATM 121 H UNK 0 1.007 1.075 -1.368 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.121 3.123 -1.645 0.00 0.00 H+0 HETATM 123 H UNK 0 0.016 3.592 0.018 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.571 1.246 -1.124 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.622 2.702 -2.382 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.082 4.570 -3.865 0.00 0.00 H+0 HETATM 127 H UNK 0 0.164 7.106 -3.447 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.170 6.426 -2.569 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.938 6.519 -4.596 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.689 3.629 -3.732 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.273 4.563 -4.884 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.776 7.240 -2.385 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.521 8.212 -3.654 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.540 7.496 -2.844 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.697 5.628 -1.535 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.419 6.104 -4.911 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.766 4.397 -4.158 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.415 3.794 -3.179 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.544 2.166 -4.424 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.365 3.010 -8.224 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.364 4.256 -7.505 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.349 3.161 -8.013 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.187 3.100 -9.976 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.894 0.492 -7.574 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.763 0.571 -8.920 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.974 1.749 -5.719 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.367 -0.451 -5.710 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.622 4.382 -0.759 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.806 3.470 -0.845 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.450 3.631 1.473 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.593 3.892 3.094 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.943 3.029 3.871 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.624 1.922 2.676 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.510 1.528 2.383 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.330 0.521 2.718 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.976 2.061 0.022 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.369 -0.594 0.688 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.501 0.417 -0.743 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.285 0.534 -2.130 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.404 1.668 3.184 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.808 3.005 2.190 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.514 2.647 2.240 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.788 -0.159 2.047 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.556 0.881 0.858 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.585 -0.488 0.316 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.236 -0.379 0.242 0.00 0.00 H+0 HETATM 167 H UNK 0 0.053 -0.056 3.239 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.917 -1.227 2.389 0.00 0.00 H+0 HETATM 169 H UNK 0 1.139 -2.212 3.160 0.00 0.00 H+0 HETATM 170 H UNK 0 0.956 -2.340 1.420 0.00 0.00 H+0 HETATM 171 H UNK 0 2.058 0.336 3.750 0.00 0.00 H+0 HETATM 172 H UNK 0 3.716 0.508 3.183 0.00 0.00 H+0 HETATM 173 H UNK 0 3.200 -0.883 4.144 0.00 0.00 H+0 HETATM 174 H UNK 0 2.547 -3.871 2.377 0.00 0.00 H+0 HETATM 175 H UNK 0 3.245 -3.029 3.775 0.00 0.00 H+0 HETATM 176 H UNK 0 4.221 -4.084 2.797 0.00 0.00 H+0 HETATM 177 H UNK 0 5.204 -1.369 3.315 0.00 0.00 H+0 HETATM 178 H UNK 0 5.300 -0.550 1.760 0.00 0.00 H+0 HETATM 179 H UNK 0 7.317 -1.765 2.057 0.00 0.00 H+0 HETATM 180 H UNK 0 7.619 -5.487 4.099 0.00 0.00 H+0 HETATM 181 H UNK 0 6.092 -4.966 4.890 0.00 0.00 H+0 HETATM 182 H UNK 0 7.661 -4.576 5.622 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 3 1 92 CONECT 3 5 2 4 CONECT 4 3 93 94 95 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 19 7 96 CONECT 9 14 8 10 97 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 98 99 100 CONECT 13 11 CONECT 14 84 17 9 15 CONECT 15 14 16 101 102 CONECT 16 15 103 CONECT 17 22 14 18 104 CONECT 18 17 19 105 106 CONECT 19 8 18 20 21 CONECT 20 19 107 108 109 CONECT 21 19 110 111 112 CONECT 22 23 81 17 CONECT 23 22 24 113 CONECT 24 25 23 114 115 CONECT 25 26 79 24 116 CONECT 26 28 76 25 27 CONECT 27 26 117 118 119 CONECT 28 29 26 120 121 CONECT 29 28 30 122 123 CONECT 30 73 31 29 124 CONECT 31 30 32 CONECT 32 60 33 31 125 CONECT 33 34 32 CONECT 34 38 33 35 126 CONECT 35 37 36 34 CONECT 36 35 CONECT 37 35 127 CONECT 38 40 34 39 128 CONECT 39 38 129 CONECT 40 60 38 41 130 CONECT 41 40 42 CONECT 42 49 43 41 131 CONECT 43 44 42 CONECT 44 45 43 132 133 CONECT 45 47 44 46 134 CONECT 46 45 135 CONECT 47 49 45 48 136 CONECT 48 47 137 CONECT 49 42 47 50 138 CONECT 50 51 49 CONECT 51 58 52 50 139 CONECT 52 53 51 CONECT 53 54 52 140 141 CONECT 54 56 53 55 142 CONECT 55 54 143 CONECT 56 58 54 57 144 CONECT 57 56 145 CONECT 58 51 56 59 146 CONECT 59 58 147 CONECT 60 32 40 61 148 CONECT 61 60 62 CONECT 62 71 63 61 149 CONECT 63 64 62 CONECT 64 67 63 65 150 CONECT 65 66 64 151 152 CONECT 66 65 153 CONECT 67 69 64 68 154 CONECT 68 67 155 CONECT 69 71 67 70 156 CONECT 70 69 157 CONECT 71 62 69 72 158 CONECT 72 71 159 CONECT 73 30 76 74 75 CONECT 74 73 160 161 162 CONECT 75 73 163 164 165 CONECT 76 73 26 77 166 CONECT 77 76 78 167 168 CONECT 78 77 79 169 170 CONECT 79 78 25 81 80 CONECT 80 79 171 172 173 CONECT 81 79 22 83 82 CONECT 82 81 174 175 176 CONECT 83 81 84 177 178 CONECT 84 83 14 85 179 CONECT 85 84 86 CONECT 86 85 88 87 CONECT 87 86 180 181 182 CONECT 88 86 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 4 CONECT 94 4 CONECT 95 4 CONECT 96 8 CONECT 97 9 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 20 CONECT 108 20 CONECT 109 20 CONECT 110 21 CONECT 111 21 CONECT 112 21 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 27 CONECT 118 27 CONECT 119 27 CONECT 120 28 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 32 CONECT 126 34 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 42 CONECT 132 44 CONECT 133 44 CONECT 134 45 CONECT 135 46 CONECT 136 47 CONECT 137 48 CONECT 138 49 CONECT 139 51 CONECT 140 53 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 59 CONECT 148 60 CONECT 149 62 CONECT 150 64 CONECT 151 65 CONECT 152 65 CONECT 153 66 CONECT 154 67 CONECT 155 68 CONECT 156 69 CONECT 157 70 CONECT 158 71 CONECT 159 72 CONECT 160 74 CONECT 161 74 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 75 CONECT 166 76 CONECT 167 77 CONECT 168 77 CONECT 169 78 CONECT 170 78 CONECT 171 80 CONECT 172 80 CONECT 173 80 CONECT 174 82 CONECT 175 82 CONECT 176 82 CONECT 177 83 CONECT 178 83 CONECT 179 84 CONECT 180 87 CONECT 181 87 CONECT 182 87 MASTER 0 0 0 0 0 0 0 0 182 0 380 0 END SMILES for NP0032758 (foliatheasaponin III)[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([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([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])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0032758 (foliatheasaponin III)InChI=1S/C61H94O27/c1-12-25(2)51(77)88-48-49(81-27(4)65)61(24-63)29(19-56(48,5)6)28-13-14-34-58(9)17-16-35(57(7,8)33(58)15-18-59(34,10)60(28,11)20-36(61)80-26(3)64)83-55-47(87-53-42(73)40(71)39(70)32(21-62)82-53)44(43(74)45(85-55)50(75)76)84-54-46(38(69)31(67)23-79-54)86-52-41(72)37(68)30(66)22-78-52/h12-13,29-49,52-55,62-63,66-74H,14-24H2,1-11H3,(H,75,76)/b25-12-/t29-,30-,31+,32-,33+,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,52+,53+,54+,55-,58+,59-,60-,61+/m1/s1 3D Structure for NP0032758 (foliatheasaponin III) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H94O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1259.3960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1258.59825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aR,14aS,14bR)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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,8R,8aR,9R,10R,12aR,14aS,14bR)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([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])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H94O27/c1-12-25(2)51(77)88-48-49(81-27(4)65)61(24-63)29(19-56(48,5)6)28-13-14-34-58(9)17-16-35(57(7,8)33(58)15-18-59(34,10)60(28,11)20-36(61)80-26(3)64)83-55-47(87-53-42(73)40(71)39(70)32(21-62)82-53)44(43(74)45(85-55)50(75)76)84-54-46(38(69)31(67)23-79-54)86-52-41(72)37(68)30(66)22-78-52/h12-13,29-49,52-55,62-63,66-74H,14-24H2,1-11H3,(H,75,76)/b25-12-/t29-,30-,31+,32-,33+,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,52+,53+,54+,55-,58+,59-,60-,61+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MCWLZVCTIGKQFG-LZCBXDEJSA-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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