Showing NP-Card for camellioside E (NP0036914)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:57:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036914 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | camellioside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | camellioside E is found in Camellia japonica. It was first documented in 2012 (Nakamura, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036914 (camellioside E)
Mrv1652306202121573D
163171 0 0 0 0 999 V2000
-9.2558 -4.5018 2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9967 -5.2512 3.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7180 -4.4278 2.8210 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3353 -2.2904 3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -2.7507 2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2518 1.4999 -6.8615 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3053 1.3867 1.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.6635 1.9717 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5821 3.2849 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6407 2.3969 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1880 1.8426 4.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 83 1 0 0 0 0
M END
3D MOL for NP0036914 (camellioside E)
RDKit 3D
163171 0 0 0 0 0 0 0 0999 V2000
-9.2558 -4.5018 2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9967 -5.2512 3.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9193 -6.5798 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0875 -5.5616 4.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9374 -4.3207 5.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 -3.5285 5.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5487 -4.4063 5.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5911 -3.1539 3.6939 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7180 -4.4278 2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3353 -2.2904 3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -2.7507 2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -2.0923 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 -0.9454 3.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3231 -0.1679 3.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8515 0.6686 4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -1.1685 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -0.5096 2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.3126 1.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9879 0.9670 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 0.0900 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0963 0.1093 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 1.3983 1.4164 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2043 2.1408 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7441 3.3850 2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 2.3383 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6347 3.3116 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 1.5064 -1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6391 2.3950 -2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 2.2561 -3.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8911 2.8343 -2.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1541 2.5911 -2.9786 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1448 3.6023 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2397 3.4049 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0553 2.6233 -4.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2475 3.1068 -5.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8702 3.4759 -4.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1129 4.8523 -4.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 2.9942 -4.3686 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.6414 2.4441 -5.7113 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7182 2.3086 -4.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 2.6841 -5.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4725 2.5697 -3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 1.2091 -3.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8597 1.8111 -6.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4142 2.2766 -6.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 1.8380 -7.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4118 0.8939 -8.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 1.4999 -6.8615 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1525 1.6174 -7.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.1490 3.4786 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8239 2.8174 -7.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 0.8406 -8.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 0.4535 -6.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 1.4649 -7.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 6
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72156 1 0
7 88 1 0
3 81 1 0
3 82 1 0
3 83 1 0
M END
3D SDF for NP0036914 (camellioside E)
Mrv1652306202121573D
163171 0 0 0 0 999 V2000
-9.2558 -4.5018 2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9967 -5.2512 3.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9193 -6.5798 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0875 -5.5616 4.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9374 -4.3207 5.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6499 -3.5285 5.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5487 -4.4063 5.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5911 -3.1539 3.6939 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7180 -4.4278 2.8210 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3353 -2.2904 3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -2.7507 2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -2.0923 2.7018 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6758 -0.9454 3.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3231 -0.1679 3.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8515 0.6686 4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -1.1685 3.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1001 -0.5096 2.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8152 0.3126 1.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9879 0.9670 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 0.0900 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0963 0.1093 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 1.3983 1.4164 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2043 2.1408 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 1.6756 3.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 3.3850 2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 2.3383 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6347 3.3116 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 1.5064 -1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6391 2.3950 -2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 2.2561 -3.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8911 2.8343 -2.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1541 2.5911 -2.9786 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1448 3.6023 -2.3882 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2397 3.4049 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0553 2.6233 -4.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2475 3.1068 -5.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8702 3.4759 -4.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1129 4.8523 -4.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.9567 2.0611 -5.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 2.4441 -5.7113 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7182 2.3086 -4.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 2.6841 -5.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4725 2.5697 -3.7737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3367 1.2091 -3.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8597 1.8111 -6.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4142 2.2766 -6.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 1.8380 -7.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4118 0.8939 -8.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 1.4999 -6.8615 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1525 1.6174 -7.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 0.5208 -1.1623 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0171 -0.6126 -1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -1.0215 -2.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6450 -3.1980 -4.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9729 -4.3125 -3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 -2.7229 -4.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8926 -2.0884 -3.7873 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0128 -1.5216 -4.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 1.3867 1.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2187 2.5803 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5745 0.6795 2.0183 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0859 0.7945 2.5550 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9607 -0.0329 3.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8222 0.9898 5.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3043 -0.9379 4.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5554 -0.1072 3.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5396 -2.2738 6.1088 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7707 -1.5510 6.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1552 -5.1079 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9263 -4.6531 6.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6973 -4.1465 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2348 0.7445 4.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 1.6956 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 -1.8960 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 -1.7441 3.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 0.1032 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -1.3037 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4661 -0.3797 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -0.9439 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7348 1.1945 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 3.6306 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 2.9163 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7735 3.5988 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 0.9646 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9731 1.1876 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4768 1.5884 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8145 4.6325 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1490 3.4786 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8947 1.5997 -4.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8098 3.4358 -6.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0011 5.0493 -5.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 3.8538 -4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8239 2.8174 -7.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 0.8406 -8.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 0.4535 -6.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 1.4649 -7.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 0.9826 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.1526 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0382 -0.7260 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 -3.5709 -4.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 -4.6731 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 -2.0013 -5.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5203 -4.5757 -4.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 -2.8569 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 -2.2407 -5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 3.1463 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 2.2770 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 3.2849 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 2.3259 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1469 1.2200 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 2.8295 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 -0.0438 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 2.0455 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 2.3969 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3673 0.1351 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 1.5341 2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 1.8426 4.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 0.5173 5.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7840 1.4439 5.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6087 0.0154 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 -0.5594 4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5544 0.8874 4.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 -1.7863 6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5104 -0.4128 6.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3396 -2.6080 7.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 -0.8824 6.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
35 36 1 0 0 0 0
41 50 1 0 0 0 0
50 48 1 0 0 0 0
48 46 1 0 0 0 0
46 43 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
37 38 1 0 0 0 0
44 45 1 0 0 0 0
39 40 1 0 0 0 0
17 18 1 0 0 0 0
33 34 1 0 0 0 0
57 58 1 0 0 0 0
17 16 1 0 0 0 0
18 65 1 0 0 0 0
65 68 1 0 0 0 0
14 16 1 0 0 0 0
14 68 1 0 0 0 0
54 63 1 0 0 0 0
63 61 1 0 0 0 0
61 59 1 0 0 0 0
59 56 1 0 0 0 0
14 13 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
13 71 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
59 60 1 0 0 0 0
20 52 1 0 0 0 0
13 12 1 0 0 0 0
71 73 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
10 73 1 0 0 0 0
52 28 1 0 0 0 0
28 26 1 0 0 0 0
26 22 1 0 0 0 0
22 21 1 0 0 0 0
10 8 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 6 1 0 0 0 0
8 6 1 0 0 0 0
21 20 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
52 53 1 0 0 0 0
8 9 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
2 9 1 0 0 0 0
23 24 2 0 0 0 0
76 77 1 0 0 0 0
61 62 1 0 0 0 0
2 1 1 6 0 0 0
23 25 1 0 0 0 0
73 74 1 6 0 0 0
63 64 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
18 19 1 0 0 0 0
30 39 1 0 0 0 0
14 15 1 1 0 0 0
39 37 1 0 0 0 0
71 72 1 1 0 0 0
37 35 1 0 0 0 0
6 7 1 1 0 0 0
35 32 1 0 0 0 0
2 3 1 0 0 0 0
20 19 1 0 0 0 0
56 57 1 0 0 0 0
54 53 1 0 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
22 23 1 0 0 0 0
43 44 1 0 0 0 0
41 40 1 0 0 0 0
60138 1 0 0 0 0
54132 1 6 0 0 0
59137 1 6 0 0 0
61139 1 6 0 0 0
62140 1 0 0 0 0
63141 1 1 0 0 0
64142 1 0 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
56133 1 6 0 0 0
58136 1 0 0 0 0
36116 1 0 0 0 0
30110 1 6 0 0 0
35115 1 6 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
39119 1 1 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
32111 1 6 0 0 0
34114 1 0 0 0 0
20104 1 6 0 0 0
26107 1 6 0 0 0
27108 1 0 0 0 0
28109 1 1 0 0 0
52131 1 6 0 0 0
22105 1 1 0 0 0
25106 1 0 0 0 0
41120 1 6 0 0 0
46125 1 1 0 0 0
47126 1 0 0 0 0
48127 1 6 0 0 0
49128 1 0 0 0 0
50129 1 1 0 0 0
51130 1 0 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
43121 1 6 0 0 0
45124 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 6 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
68149 1 6 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
13 95 1 1 0 0 0
11 92 1 0 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
76162 1 1 0 0 0
8 89 1 6 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
77163 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
74159 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
66145 1 0 0 0 0
67146 1 0 0 0 0
67147 1 0 0 0 0
67148 1 0 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
72154 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
7 88 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036914
> <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@]4([H])C([H])([H])C([H])=C5[C@@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(O[H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([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@]([H])(O[H])[C@@]2([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@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-42,44-47,54-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-,50+,51-,52-,53-/m1/s1
> <INCHI_KEY>
HBDLKPJBPGZZHU-LFDIOFNJSA-N
> <FORMULA>
C53H86O24
> <MOLECULAR_WEIGHT>
1107.247
> <EXACT_MASS>
1106.550903649
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
115.23057179972443
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aS,14bR)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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,5R,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}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-1.97213143233333
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.909172537043073
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815548400838703
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842890742
> <JCHEM_POLAR_SURFACE_AREA>
394.36000000000007
> <JCHEM_REFRACTIVITY>
259.9194000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.80e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aS,14bR)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,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}-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 NP0036914 (camellioside E)
RDKit 3D
163171 0 0 0 0 0 0 0 0999 V2000
-9.2558 -4.5018 2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9967 -5.2512 3.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9193 -6.5798 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0875 -5.5616 4.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9374 -4.3207 5.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 -3.5285 5.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5487 -4.4063 5.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5911 -3.1539 3.6939 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7180 -4.4278 2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3353 -2.2904 3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -2.7507 2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -2.0923 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 -0.9454 3.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3231 -0.1679 3.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8515 0.6686 4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -1.1685 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -0.5096 2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.3126 1.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9879 0.9670 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 0.0900 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0963 0.1093 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 1.3983 1.4164 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2043 2.1408 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 1.6756 3.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 3.3850 2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 2.3383 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6347 3.3116 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 1.5064 -1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6391 2.3950 -2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 2.2561 -3.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8911 2.8343 -2.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1541 2.5911 -2.9786 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1448 3.6023 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2397 3.4049 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0553 2.6233 -4.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2475 3.1068 -5.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8702 3.4759 -4.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1129 4.8523 -4.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 2.9942 -4.3686 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9567 2.0611 -5.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 2.4441 -5.7113 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7182 2.3086 -4.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 2.6841 -5.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4725 2.5697 -3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 1.2091 -3.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8597 1.8111 -6.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4142 2.2766 -6.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 1.8380 -7.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4118 0.8939 -8.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 1.4999 -6.8615 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1525 1.6174 -7.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 0.5208 -1.1623 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0171 -0.6126 -1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -1.0215 -2.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9432 -1.5410 -2.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 -2.0224 -3.3994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2652 -2.3851 -2.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -1.2080 -2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6450 -3.1980 -4.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9729 -4.3125 -3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 -2.7229 -4.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6253 -3.8297 -5.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 -2.0884 -3.7873 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0128 -1.5216 -4.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 1.3867 1.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2187 2.5803 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 1.9717 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 0.6795 2.0183 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8212 1.5728 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 0.7945 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9607 -0.0329 3.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8222 0.9898 5.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3043 -0.9379 4.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5554 -0.1072 3.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3933 -1.3196 5.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5396 -2.2738 6.1088 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7707 -1.5510 6.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1552 -5.1079 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1945 -4.2767 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4087 -3.5550 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8050 -7.1983 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0402 -7.1636 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8526 -6.4026 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3059 -6.2828 4.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0431 -6.0504 4.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9263 -4.6531 6.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8222 -3.6861 5.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7407 -4.0241 5.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4593 -2.5380 3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 -4.1465 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 -5.0792 2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3118 -3.7116 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8117 -1.7739 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 -2.8870 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 -1.4311 4.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 0.2066 5.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 0.7445 4.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 1.6956 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 -1.8960 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 -1.7441 3.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 0.1032 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -1.3037 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4661 -0.3797 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -0.9439 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7348 1.1945 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 3.6306 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 2.9163 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7735 3.5988 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 0.9646 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9731 1.1876 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4768 1.5884 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8145 4.6325 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1490 3.4786 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3223 3.4217 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8947 1.5997 -4.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9457 2.4388 -5.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 3.4358 -6.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0011 5.0493 -5.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 3.8538 -4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 3.4819 -6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 3.7406 -5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 3.1248 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 2.9682 -3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 1.1328 -2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 0.7717 -5.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 1.7677 -7.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 2.8174 -7.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 0.8406 -8.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 0.4535 -6.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 1.4649 -7.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 0.9826 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.1526 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8225 -1.1976 -4.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -3.1018 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 -2.7953 -3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 -0.7260 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1492 -4.6731 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 -2.0013 -5.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5203 -4.5757 -4.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 -2.8569 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 -2.2407 -5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 3.1463 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 2.2770 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 3.2849 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 2.3259 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1469 1.2200 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 2.8295 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0460 2.0455 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 2.3969 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3673 0.1351 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 1.5341 2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 1.8426 4.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 0.5173 5.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7840 1.4439 5.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6087 0.0154 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 -0.5594 4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5544 0.8874 4.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 -1.7863 6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5104 -0.4128 6.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3396 -2.6080 7.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 -0.8824 6.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 82 1 0
3 83 1 0
M END
PDB for NP0036914 (camellioside E)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 -9.256 -4.502 2.634 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.997 -5.251 3.111 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.919 -6.580 2.334 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.088 -5.562 4.621 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.937 -4.321 5.506 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.650 -3.529 5.202 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.549 -4.406 5.531 0.00 0.00 O+0 HETATM 8 C UNK 0 -6.591 -3.154 3.694 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.718 -4.428 2.821 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.335 -2.290 3.453 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.276 -2.751 2.775 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.946 -2.092 2.702 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.676 -0.945 3.714 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.323 -0.168 3.318 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.852 0.669 4.537 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.167 -1.169 3.005 0.00 0.00 C+0 HETATM 17 C UNK 0 1.100 -0.510 2.451 0.00 0.00 C+0 HETATM 18 C UNK 0 0.815 0.313 1.189 0.00 0.00 C+0 HETATM 19 O UNK 0 1.988 0.967 0.683 0.00 0.00 O+0 HETATM 20 C UNK 0 3.026 0.090 0.247 0.00 0.00 C+0 HETATM 21 O UNK 0 4.096 0.109 1.195 0.00 0.00 O+0 HETATM 22 C UNK 0 4.674 1.398 1.416 0.00 0.00 C+0 HETATM 23 C UNK 0 4.204 2.141 2.680 0.00 0.00 C+0 HETATM 24 O UNK 0 3.481 1.676 3.549 0.00 0.00 O+0 HETATM 25 O UNK 0 4.744 3.385 2.803 0.00 0.00 O+0 HETATM 26 C UNK 0 4.569 2.338 0.206 0.00 0.00 C+0 HETATM 27 O UNK 0 5.635 3.312 0.274 0.00 0.00 O+0 HETATM 28 C UNK 0 4.675 1.506 -1.065 0.00 0.00 C+0 HETATM 29 O UNK 0 4.639 2.395 -2.198 0.00 0.00 O+0 HETATM 30 C UNK 0 5.793 2.256 -3.030 0.00 0.00 C+0 HETATM 31 O UNK 0 6.891 2.834 -2.328 0.00 0.00 O+0 HETATM 32 C UNK 0 8.154 2.591 -2.979 0.00 0.00 C+0 HETATM 33 C UNK 0 9.145 3.602 -2.388 0.00 0.00 C+0 HETATM 34 O UNK 0 9.240 3.405 -0.975 0.00 0.00 O+0 HETATM 35 C UNK 0 8.055 2.623 -4.521 0.00 0.00 C+0 HETATM 36 O UNK 0 9.248 3.107 -5.146 0.00 0.00 O+0 HETATM 37 C UNK 0 6.870 3.476 -4.991 0.00 0.00 C+0 HETATM 38 O UNK 0 7.113 4.852 -4.670 0.00 0.00 O+0 HETATM 39 C UNK 0 5.548 2.994 -4.369 0.00 0.00 C+0 HETATM 40 O UNK 0 4.957 2.061 -5.299 0.00 0.00 O+0 HETATM 41 C UNK 0 3.641 2.444 -5.711 0.00 0.00 C+0 HETATM 42 O UNK 0 2.718 2.309 -4.638 0.00 0.00 O+0 HETATM 43 C UNK 0 1.380 2.684 -5.009 0.00 0.00 C+0 HETATM 44 C UNK 0 0.473 2.570 -3.774 0.00 0.00 C+0 HETATM 45 O UNK 0 0.337 1.209 -3.358 0.00 0.00 O+0 HETATM 46 C UNK 0 0.860 1.811 -6.163 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.414 2.277 -6.621 0.00 0.00 O+0 HETATM 48 C UNK 0 1.843 1.838 -7.334 0.00 0.00 C+0 HETATM 49 O UNK 0 1.412 0.894 -8.328 0.00 0.00 O+0 HETATM 50 C UNK 0 3.252 1.500 -6.862 0.00 0.00 C+0 HETATM 51 O UNK 0 4.152 1.617 -7.974 0.00 0.00 O+0 HETATM 52 C UNK 0 3.507 0.521 -1.162 0.00 0.00 C+0 HETATM 53 O UNK 0 4.017 -0.613 -1.894 0.00 0.00 O+0 HETATM 54 C UNK 0 3.150 -1.022 -2.956 0.00 0.00 C+0 HETATM 55 O UNK 0 1.943 -1.541 -2.394 0.00 0.00 O+0 HETATM 56 C UNK 0 1.032 -2.022 -3.399 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.265 -2.385 -2.674 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.813 -1.208 -2.074 0.00 0.00 O+0 HETATM 59 C UNK 0 1.645 -3.198 -4.170 0.00 0.00 C+0 HETATM 60 O UNK 0 1.973 -4.313 -3.327 0.00 0.00 O+0 HETATM 61 C UNK 0 2.949 -2.723 -4.816 0.00 0.00 C+0 HETATM 62 O UNK 0 3.625 -3.830 -5.436 0.00 0.00 O+0 HETATM 63 C UNK 0 3.893 -2.088 -3.787 0.00 0.00 C+0 HETATM 64 O UNK 0 5.013 -1.522 -4.498 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.305 1.387 1.404 0.00 0.00 C+0 HETATM 66 C UNK 0 0.219 2.580 2.230 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.664 1.972 0.009 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.575 0.680 2.018 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.821 1.573 2.149 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.086 0.795 2.555 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.961 -0.033 3.872 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.822 0.990 5.039 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.304 -0.938 4.183 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.555 -0.107 3.768 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.393 -1.320 5.704 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.540 -2.274 6.109 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.771 -1.551 6.160 0.00 0.00 O+0 HETATM 78 H UNK 0 -10.155 -5.108 2.792 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.194 -4.277 1.563 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.409 -3.555 3.159 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.805 -7.198 2.518 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.040 -7.164 2.629 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.853 -6.403 1.254 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.306 -6.283 4.894 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.043 -6.050 4.850 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.926 -4.653 6.553 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.822 -3.686 5.385 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.741 -4.024 5.146 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.459 -2.538 3.442 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.697 -4.146 1.760 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.850 -5.079 2.989 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.312 -3.712 2.268 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.812 -1.774 1.665 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.213 -2.887 2.886 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.499 -1.431 4.685 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.161 0.207 5.481 0.00 0.00 H+0 HETATM 97 H UNK 0 0.235 0.745 4.618 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.216 1.696 4.516 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.475 -1.896 2.247 0.00 0.00 H+0 HETATM 100 H UNK 0 0.084 -1.744 3.904 0.00 0.00 H+0 HETATM 101 H UNK 0 1.597 0.103 3.205 0.00 0.00 H+0 HETATM 102 H UNK 0 1.822 -1.304 2.228 0.00 0.00 H+0 HETATM 103 H UNK 0 0.466 -0.380 0.411 0.00 0.00 H+0 HETATM 104 H UNK 0 2.668 -0.944 0.187 0.00 0.00 H+0 HETATM 105 H UNK 0 5.735 1.194 1.617 0.00 0.00 H+0 HETATM 106 H UNK 0 5.316 3.631 2.035 0.00 0.00 H+0 HETATM 107 H UNK 0 3.637 2.916 0.208 0.00 0.00 H+0 HETATM 108 H UNK 0 5.774 3.599 -0.658 0.00 0.00 H+0 HETATM 109 H UNK 0 5.632 0.965 -1.048 0.00 0.00 H+0 HETATM 110 H UNK 0 5.973 1.188 -3.214 0.00 0.00 H+0 HETATM 111 H UNK 0 8.477 1.588 -2.669 0.00 0.00 H+0 HETATM 112 H UNK 0 8.815 4.633 -2.552 0.00 0.00 H+0 HETATM 113 H UNK 0 10.149 3.479 -2.802 0.00 0.00 H+0 HETATM 114 H UNK 0 8.322 3.422 -0.640 0.00 0.00 H+0 HETATM 115 H UNK 0 7.895 1.600 -4.884 0.00 0.00 H+0 HETATM 116 H UNK 0 9.946 2.439 -5.014 0.00 0.00 H+0 HETATM 117 H UNK 0 6.810 3.436 -6.086 0.00 0.00 H+0 HETATM 118 H UNK 0 8.001 5.049 -5.031 0.00 0.00 H+0 HETATM 119 H UNK 0 4.886 3.854 -4.203 0.00 0.00 H+0 HETATM 120 H UNK 0 3.676 3.482 -6.070 0.00 0.00 H+0 HETATM 121 H UNK 0 1.389 3.741 -5.308 0.00 0.00 H+0 HETATM 122 H UNK 0 0.901 3.125 -2.933 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.524 2.968 -3.991 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.537 1.133 -2.930 0.00 0.00 H+0 HETATM 125 H UNK 0 0.729 0.772 -5.839 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.595 1.768 -7.437 0.00 0.00 H+0 HETATM 127 H UNK 0 1.824 2.817 -7.828 0.00 0.00 H+0 HETATM 128 H UNK 0 2.153 0.841 -8.966 0.00 0.00 H+0 HETATM 129 H UNK 0 3.297 0.454 -6.534 0.00 0.00 H+0 HETATM 130 H UNK 0 5.043 1.465 -7.600 0.00 0.00 H+0 HETATM 131 H UNK 0 2.676 0.983 -1.710 0.00 0.00 H+0 HETATM 132 H UNK 0 2.933 -0.153 -3.588 0.00 0.00 H+0 HETATM 133 H UNK 0 0.823 -1.198 -4.091 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.088 -3.102 -1.866 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.009 -2.795 -3.363 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.038 -0.726 -1.720 0.00 0.00 H+0 HETATM 137 H UNK 0 0.961 -3.571 -4.941 0.00 0.00 H+0 HETATM 138 H UNK 0 1.149 -4.673 -2.953 0.00 0.00 H+0 HETATM 139 H UNK 0 2.736 -2.001 -5.614 0.00 0.00 H+0 HETATM 140 H UNK 0 3.520 -4.576 -4.809 0.00 0.00 H+0 HETATM 141 H UNK 0 4.309 -2.857 -3.124 0.00 0.00 H+0 HETATM 142 H UNK 0 5.324 -2.241 -5.083 0.00 0.00 H+0 HETATM 143 H UNK 0 0.974 3.146 1.671 0.00 0.00 H+0 HETATM 144 H UNK 0 0.698 2.277 3.160 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.582 3.285 2.474 0.00 0.00 H+0 HETATM 146 H UNK 0 0.228 2.326 -0.521 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.147 1.220 -0.623 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.339 2.829 0.088 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.849 -0.044 1.238 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.046 2.046 1.187 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.641 2.397 2.844 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.367 0.135 1.725 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.891 1.534 2.646 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.188 1.843 4.807 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.426 0.517 5.943 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.784 1.444 5.297 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.609 0.015 2.680 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.505 -0.559 4.055 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.554 0.887 4.223 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.447 -1.786 6.006 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.510 -0.413 6.308 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.340 -2.608 7.136 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.687 -0.882 6.861 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 4 9 1 3 CONECT 3 2 81 82 83 CONECT 4 5 2 84 85 CONECT 5 6 4 86 87 CONECT 6 76 8 5 7 CONECT 7 6 88 CONECT 8 10 6 9 89 CONECT 9 8 2 90 91 CONECT 10 11 73 8 CONECT 11 10 12 92 CONECT 12 13 11 93 94 CONECT 13 14 71 12 95 CONECT 14 16 68 13 15 CONECT 15 14 96 97 98 CONECT 16 17 14 99 100 CONECT 17 18 16 101 102 CONECT 18 17 65 19 103 CONECT 19 18 20 CONECT 20 52 21 19 104 CONECT 21 22 20 CONECT 22 26 21 23 105 CONECT 23 24 25 22 CONECT 24 23 CONECT 25 23 106 CONECT 26 28 22 27 107 CONECT 27 26 108 CONECT 28 52 26 29 109 CONECT 29 28 30 CONECT 30 31 39 29 110 CONECT 31 32 30 CONECT 32 31 35 33 111 CONECT 33 34 32 112 113 CONECT 34 33 114 CONECT 35 36 37 32 115 CONECT 36 35 116 CONECT 37 38 39 35 117 CONECT 38 37 118 CONECT 39 40 30 37 119 CONECT 40 39 41 CONECT 41 50 42 40 120 CONECT 42 43 41 CONECT 43 46 42 44 121 CONECT 44 45 43 122 123 CONECT 45 44 124 CONECT 46 48 43 47 125 CONECT 47 46 126 CONECT 48 50 46 49 127 CONECT 49 48 128 CONECT 50 41 48 51 129 CONECT 51 50 130 CONECT 52 20 28 53 131 CONECT 53 52 54 CONECT 54 63 55 53 132 CONECT 55 56 54 CONECT 56 59 55 57 133 CONECT 57 58 56 134 135 CONECT 58 57 136 CONECT 59 61 56 60 137 CONECT 60 59 138 CONECT 61 63 59 62 139 CONECT 62 61 140 CONECT 63 54 61 64 141 CONECT 64 63 142 CONECT 65 18 68 66 67 CONECT 66 65 143 144 145 CONECT 67 65 146 147 148 CONECT 68 65 14 69 149 CONECT 69 68 70 150 151 CONECT 70 69 71 152 153 CONECT 71 70 13 73 72 CONECT 72 71 154 155 156 CONECT 73 71 10 75 74 CONECT 74 73 157 158 159 CONECT 75 73 76 160 161 CONECT 76 75 6 77 162 CONECT 77 76 163 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 3 CONECT 82 3 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 5 CONECT 88 7 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 11 CONECT 93 12 CONECT 94 12 CONECT 95 13 CONECT 96 15 CONECT 97 15 CONECT 98 15 CONECT 99 16 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 18 CONECT 104 20 CONECT 105 22 CONECT 106 25 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 30 CONECT 111 32 CONECT 112 33 CONECT 113 33 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 37 CONECT 118 38 CONECT 119 39 CONECT 120 41 CONECT 121 43 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 46 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 54 CONECT 133 56 CONECT 134 57 CONECT 135 57 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 66 CONECT 144 66 CONECT 145 66 CONECT 146 67 CONECT 147 67 CONECT 148 67 CONECT 149 68 CONECT 150 69 CONECT 151 69 CONECT 152 70 CONECT 153 70 CONECT 154 72 CONECT 155 72 CONECT 156 72 CONECT 157 74 CONECT 158 74 CONECT 159 74 CONECT 160 75 CONECT 161 75 CONECT 162 76 CONECT 163 77 MASTER 0 0 0 0 0 0 0 0 163 0 342 0 END SMILES for NP0036914 (camellioside E)[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@]4([H])C([H])([H])C([H])=C5[C@@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(O[H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([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@]([H])(O[H])[C@@]2([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@]1([H])O[H] INCHI for NP0036914 (camellioside E)InChI=1S/C53H86O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-42,44-47,54-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-,50+,51-,52-,53-/m1/s1 3D Structure for NP0036914 (camellioside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H86O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1107.2470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1106.55090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aS,14bR)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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,5R,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}-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,12aR,14aS,14bR)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,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}-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@]4([H])C([H])([H])C([H])=C5[C@@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(O[H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([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@]([H])(O[H])[C@@]2([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@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-42,44-47,54-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-,50+,51-,52-,53-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HBDLKPJBPGZZHU-LFDIOFNJSA-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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