Showing NP-Card for camellioside C (NP0032820)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:32:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | camellioside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Camellioside C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. camellioside C is found in Camellia japonica. It was first documented in 2007 (Yoshikawa, M., et al.). Based on a literature review a small amount of articles have been published on Camellioside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032820 (camellioside C)
Mrv1652306202101323D
158166 0 0 0 0 999 V2000
-2.2373 -10.4762 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -9.1204 5.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2231 -8.9822 4.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -9.0691 6.7386 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4167 -7.7187 7.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8413 -6.5392 6.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 -6.6192 5.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -7.9814 4.7216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6151 -5.4221 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -5.5165 3.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 -4.3817 2.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9008 -3.0573 3.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2771 -1.8274 2.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1908 -1.5349 2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -2.1783 0.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0041 -0.9919 -0.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9564 0.1770 0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5558 1.2461 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 1.5235 -1.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6238 0.3893 -2.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 0.5341 -3.7920 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9010 -0.1050 -5.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 -0.6878 -5.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9304 2.4621 -3.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8152 2.4519 -5.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 3.3745 -5.4867 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9578 3.6171 -4.1853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4175 4.9073 -3.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 6.0231 -4.3246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3672 6.0945 -5.8559 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9142 7.3473 -6.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 6.0436 -3.5985 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5026 6.9344 -2.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 4.6728 -3.0395 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3942 4.6128 -2.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 3.5185 -3.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8043 2.2826 -3.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0148 2.7726 -2.6317 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3270 3.9426 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 4.7144 -1.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8103 3.9077 -0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 4.6536 -0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9872 3.6350 0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1853 2.6140 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 5.7685 0.5236 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2234 5.2231 1.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 6.6496 -0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0977 7.5661 0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 5.8066 -0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6250 6.6721 -1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 0.6542 1.5371 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1443 1.6647 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 1.4407 1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 -0.5963 2.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3859 -0.2845 3.9589 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0374 -1.4615 4.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4302 -0.0565 -3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7724 2.0280 -3.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 3.9373 -4.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3341 1.9349 -9.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0279 5.3104 -6.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 7.3779 -7.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3646 6.4541 -4.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4131 6.9779 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 4.5639 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6038 3.6703 -2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2173 5.1656 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 5.0978 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 4.1020 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 3.1369 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 2.1858 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 6.3744 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 5.9748 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7030 7.9928 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1613 5.3554 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 6.0718 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 2.4832 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 1.1768 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 2.1323 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 1.6412 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 2.4154 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 0.9339 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 -0.9483 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 -0.0242 4.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 0.5799 4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 -1.5438 4.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7123 -1.9928 5.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -2.3920 6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 18 1 0 0 0 0
53 52 1 0 0 0 0
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34 31 1 0 0 0 0
13 14 1 1 0 0 0
31 30 1 0 0 0 0
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30 29 1 0 0 0 0
2 1 1 1 0 0 0
34 35 1 0 0 0 0
2 3 1 0 0 0 0
36 37 1 0 0 0 0
64 66 1 0 0 0 0
38 39 1 0 0 0 0
75 76 2 0 0 0 0
72 73 1 6 0 0 0
29 28 1 0 0 0 0
40 39 1 0 0 0 0
43 44 1 0 0 0 0
49 50 1 0 0 0 0
42 43 1 0 0 0 0
31 32 1 0 0 0 0
55 56 1 0 0 0 0
21 22 1 0 0 0 0
19 18 1 0 0 0 0
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40117 1 1 0 0 0
45122 1 6 0 0 0
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47124 1 1 0 0 0
49126 1 6 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
42118 1 1 0 0 0
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34112 1 6 0 0 0
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M END
3D MOL for NP0032820 (camellioside C)
RDKit 3D
158166 0 0 0 0 0 0 0 0999 V2000
-2.2373 -10.4762 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -9.1204 5.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2231 -8.9822 4.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -9.0691 6.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 -7.7187 7.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 -6.5392 6.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 -6.6192 5.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -7.9814 4.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 -5.4221 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -5.5165 3.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 -4.3817 2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 -3.0573 3.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2771 -1.8274 2.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1908 -1.5349 2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -2.1783 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 -0.9919 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 0.1770 0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5558 1.2461 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 1.5235 -1.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1846 3.3745 -5.4867 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.7456 4.5123 -7.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 2.1209 -7.9968 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4545 0.9483 -7.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 2.2704 -7.3310 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3104 1.0516 -7.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 2.5883 -5.8254 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.5026 6.9344 -2.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 4.6728 -3.0395 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3942 4.6128 -2.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
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73156 1 0
50127 1 0
M END
3D SDF for NP0032820 (camellioside C)
Mrv1652306202101323D
158166 0 0 0 0 999 V2000
-2.2373 -10.4762 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1908 -1.5349 2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -2.1783 0.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0041 -0.9919 -0.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9564 0.1770 0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2196 6.0231 -4.3246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3672 6.0945 -5.8559 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9142 7.3473 -6.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 6.0436 -3.5985 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5026 6.9344 -2.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 4.6728 -3.0395 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3942 4.6128 -2.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 3.5185 -3.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6504 5.7685 0.5236 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2234 5.2231 1.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 6.6496 -0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3626 1.6412 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 2.4154 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 0.9339 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 -0.9483 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 -0.0242 4.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 0.5799 4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 -1.5438 4.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1606 -1.1966 5.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -1.9928 5.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -2.3920 6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 -3.6793 5.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2354 -3.1742 4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -4.9052 4.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 -3.8784 3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -4.0240 7.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -3.1152 6.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
32 33 1 0 0 0 0
19 51 1 0 0 0 0
51 27 1 0 0 0 0
27 25 1 0 0 0 0
25 21 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
51 52 1 0 0 0 0
40 49 1 0 0 0 0
22 23 2 0 0 0 0
49 47 1 0 0 0 0
22 24 1 0 0 0 0
16 17 1 0 0 0 0
47 45 1 0 0 0 0
45 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
16 15 1 0 0 0 0
17 64 1 0 0 0 0
64 67 1 0 0 0 0
13 15 1 0 0 0 0
13 67 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
13 12 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
12 70 1 0 0 0 0
29 38 1 0 0 0 0
53 62 1 0 0 0 0
62 60 1 0 0 0 0
60 58 1 0 0 0 0
12 11 1 0 0 0 0
70 72 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
9 72 1 0 0 0 0
58 55 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
58 59 1 0 0 0 0
9 7 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 6 1 0 0 0 0
7 6 2 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
38 36 1 0 0 0 0
56 57 1 0 0 0 0
36 34 1 0 0 0 0
7 8 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 8 1 0 0 0 0
17 18 1 0 0 0 0
53 52 1 0 0 0 0
64 65 1 6 0 0 0
34 31 1 0 0 0 0
13 14 1 1 0 0 0
31 30 1 0 0 0 0
70 71 1 1 0 0 0
30 29 1 0 0 0 0
2 1 1 1 0 0 0
34 35 1 0 0 0 0
2 3 1 0 0 0 0
36 37 1 0 0 0 0
64 66 1 0 0 0 0
38 39 1 0 0 0 0
75 76 2 0 0 0 0
72 73 1 6 0 0 0
29 28 1 0 0 0 0
40 39 1 0 0 0 0
43 44 1 0 0 0 0
49 50 1 0 0 0 0
42 43 1 0 0 0 0
31 32 1 0 0 0 0
55 56 1 0 0 0 0
21 22 1 0 0 0 0
19 18 1 0 0 0 0
48125 1 0 0 0 0
40117 1 1 0 0 0
45122 1 6 0 0 0
46123 1 0 0 0 0
47124 1 1 0 0 0
49126 1 6 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
42118 1 1 0 0 0
44121 1 0 0 0 0
29107 1 1 0 0 0
34112 1 6 0 0 0
35113 1 0 0 0 0
36114 1 6 0 0 0
37115 1 0 0 0 0
38116 1 1 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
31108 1 6 0 0 0
33111 1 0 0 0 0
53129 1 6 0 0 0
58134 1 1 0 0 0
59135 1 0 0 0 0
60136 1 6 0 0 0
61137 1 0 0 0 0
62138 1 1 0 0 0
63139 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
55130 1 6 0 0 0
57133 1 0 0 0 0
19101 1 1 0 0 0
25104 1 6 0 0 0
26105 1 0 0 0 0
27106 1 6 0 0 0
51128 1 6 0 0 0
21102 1 1 0 0 0
24103 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
17100 1 6 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
67146 1 6 0 0 0
68147 1 0 0 0 0
68148 1 0 0 0 0
69149 1 0 0 0 0
69150 1 0 0 0 0
12 92 1 6 0 0 0
10 89 1 0 0 0 0
11 90 1 0 0 0 0
11 91 1 0 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
65142 1 0 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
71151 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
66145 1 0 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
73156 1 0 0 0 0
50127 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032820
> <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])=C5C6=C(C(=O)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])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C6([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/C53H82O23/c1-49(2)13-10-21-22(16-49)23-8-9-29-51(5)14-12-30(50(3,4)28(51)11-15-52(29,6)53(23,7)17-24(21)57)72-48-43(76-46-38(65)35(62)32(59)26(19-55)70-46)40(39(66)41(74-48)44(67)68)73-47-42(36(63)33(60)27(20-56)71-47)75-45-37(64)34(61)31(58)25(18-54)69-45/h8,25-43,45-48,54-56,58-66H,9-20H2,1-7H3,(H,67,68)/t25-,26-,27-,28+,29-,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,45+,46+,47+,48-,51+,52-,53-/m1/s1
> <INCHI_KEY>
SKIHUNYUOHGHDD-NGRJGIDOSA-N
> <FORMULA>
C53H82O23
> <MOLECULAR_WEIGHT>
1087.216
> <EXACT_MASS>
1086.5246889
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
112.51965671374316
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicen-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>
1.00
> <JCHEM_LOGP>
-0.7764949976666679
> <ALOGPS_LOGS>
-2.90
> <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>
370.97
> <JCHEM_REFRACTIVITY>
258.2294000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,7,9,10,12,14,14a-dodecahydropicen-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 NP0032820 (camellioside C)
RDKit 3D
158166 0 0 0 0 0 0 0 0999 V2000
-2.2373 -10.4762 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -9.1204 5.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2231 -8.9822 4.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -9.0691 6.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 -7.7187 7.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 -6.5392 6.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 -6.6192 5.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -7.9814 4.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 -5.4221 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -5.5165 3.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 -4.3817 2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 -3.0573 3.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2771 -1.8274 2.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1908 -1.5349 2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -2.1783 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 -0.9919 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 0.1770 0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5558 1.2461 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 1.5235 -1.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6238 0.3893 -2.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 0.5341 -3.7920 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9010 -0.1050 -5.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 -0.6878 -5.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6383 0.0645 -6.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 1.9983 -4.0920 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9304 2.4621 -3.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 2.8981 -4.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8152 2.4519 -5.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 3.3745 -5.4867 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2825 4.1527 -6.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 3.4206 -7.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1013 3.2371 -7.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7456 4.5123 -7.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 2.1209 -7.9968 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4545 0.9483 -7.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 2.2704 -7.3310 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3104 1.0516 -7.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 2.5883 -5.8254 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7208 3.2857 -5.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 3.6171 -4.1853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4175 4.9073 -3.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 6.0231 -4.3246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3672 6.0945 -5.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 7.3473 -6.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 6.0436 -3.5985 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5026 6.9344 -2.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 4.6728 -3.0395 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3942 4.6128 -2.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 3.5185 -3.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8043 2.2826 -3.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0148 2.7726 -2.6317 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3270 3.9426 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 4.7144 -1.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8103 3.9077 -0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 4.6536 -0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9872 3.6350 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 2.6140 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 5.7685 0.5236 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2234 5.2231 1.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 6.6496 -0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0977 7.5661 0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 5.8066 -0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6250 6.6721 -1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 0.6542 1.5371 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1443 1.6647 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 1.4407 1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 -0.5963 2.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3859 -0.2845 3.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 -1.4615 4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 -2.8140 4.5531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0084 -2.7225 5.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 -4.0562 5.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6460 -3.9961 4.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 -4.0161 6.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 -5.2125 7.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 -5.1150 8.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 -11.3050 5.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 -10.5345 3.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 -10.6361 5.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6843 -8.0111 4.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 -9.7572 4.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 -9.0887 3.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 -9.8649 7.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 -9.2577 7.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 -7.6841 7.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 -7.6489 8.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8485 -8.2614 4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 -7.9049 3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 -6.4757 3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -4.6923 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 -4.2756 3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -3.2325 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 -2.4360 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -1.1024 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 -0.8322 3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -2.9579 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 -2.5971 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 -1.3235 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 -0.6590 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9710 -0.1633 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 1.7277 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 -0.0565 -3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 -0.0440 -6.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 2.0867 -5.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7724 2.0280 -3.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 3.9373 -4.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 4.0822 -4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 4.1175 -8.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 2.7633 -8.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5044 2.6384 -7.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 4.9982 -7.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 1.9349 -9.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 0.2893 -7.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 3.0581 -7.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 1.1704 -7.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 1.6549 -5.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 2.8984 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6605 6.9165 -4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 5.9746 -6.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 5.3104 -6.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 7.3779 -7.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3646 6.4541 -4.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4131 6.9779 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 4.5639 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6038 3.6703 -2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0424 3.4914 -4.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 2.2749 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 2.6821 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 5.1656 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 5.0978 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 4.1020 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 3.1369 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 2.1858 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 6.3744 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 5.9748 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 7.2538 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 7.9928 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1613 5.3554 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 6.0718 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 2.4832 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 1.1768 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 2.1323 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 1.6412 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 2.4154 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 0.9339 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 -0.9483 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 -0.0242 4.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 0.5799 4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 -1.5438 4.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1606 -1.1966 5.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -1.9928 5.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -2.3920 6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 -3.6793 5.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2354 -3.1742 4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -4.9052 4.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 -3.8784 3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -4.0240 7.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -3.1152 6.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
32 33 1 0
19 51 1 0
51 27 1 0
27 25 1 0
25 21 1 0
21 20 1 0
20 19 1 0
25 26 1 0
27 28 1 0
51 52 1 0
40 49 1 0
22 23 2 0
49 47 1 0
22 24 1 0
16 17 1 0
47 45 1 0
45 42 1 0
42 41 1 0
41 40 1 0
16 15 1 0
17 64 1 0
64 67 1 0
13 15 1 0
13 67 1 0
45 46 1 0
47 48 1 0
13 12 1 0
67 68 1 0
68 69 1 0
69 70 1 0
12 70 1 0
29 38 1 0
53 62 1 0
62 60 1 0
60 58 1 0
12 11 1 0
70 72 1 0
9 10 2 0
10 11 1 0
9 72 1 0
58 55 1 0
55 54 1 0
54 53 1 0
58 59 1 0
9 7 1 0
72 74 1 0
74 75 1 0
75 6 1 0
7 6 2 0
60 61 1 0
62 63 1 0
38 36 1 0
56 57 1 0
36 34 1 0
7 8 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 8 1 0
17 18 1 0
53 52 1 0
64 65 1 6
34 31 1 0
13 14 1 1
31 30 1 0
70 71 1 1
30 29 1 0
2 1 1 1
34 35 1 0
2 3 1 0
36 37 1 0
64 66 1 0
38 39 1 0
75 76 2 0
72 73 1 6
29 28 1 0
40 39 1 0
43 44 1 0
49 50 1 0
42 43 1 0
31 32 1 0
55 56 1 0
21 22 1 0
19 18 1 0
48125 1 0
40117 1 1
45122 1 6
46123 1 0
47124 1 1
49126 1 6
43119 1 0
43120 1 0
42118 1 1
44121 1 0
29107 1 1
34112 1 6
35113 1 0
36114 1 6
37115 1 0
38116 1 1
32109 1 0
32110 1 0
31108 1 6
33111 1 0
53129 1 6
58134 1 1
59135 1 0
60136 1 6
61137 1 0
62138 1 1
63139 1 0
56131 1 0
56132 1 0
55130 1 6
57133 1 0
19101 1 1
25104 1 6
26105 1 0
27106 1 6
51128 1 6
21102 1 1
24103 1 0
16 98 1 0
16 99 1 0
17100 1 6
15 96 1 0
15 97 1 0
67146 1 6
68147 1 0
68148 1 0
69149 1 0
69150 1 0
12 92 1 6
10 89 1 0
11 90 1 0
11 91 1 0
74157 1 0
74158 1 0
5 85 1 0
5 86 1 0
4 83 1 0
4 84 1 0
8 87 1 0
8 88 1 0
65140 1 0
65141 1 0
65142 1 0
14 93 1 0
14 94 1 0
14 95 1 0
71151 1 0
71152 1 0
71153 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 0
3 81 1 0
3 82 1 0
66143 1 0
66144 1 0
66145 1 0
73154 1 0
73155 1 0
73156 1 0
50127 1 0
M END
PDB for NP0032820 (camellioside C)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 -2.237 -10.476 4.774 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.826 -9.120 5.204 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.223 -8.982 4.565 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.915 -9.069 6.739 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.417 -7.719 7.248 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.841 -6.539 6.511 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.129 -6.619 5.366 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.893 -7.981 4.722 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.615 -5.422 4.664 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.677 -5.516 3.701 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.126 -4.382 2.889 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.901 -3.057 3.044 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.277 -1.827 2.240 0.00 0.00 C+0 HETATM 14 C UNK 0 1.191 -1.535 2.642 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.282 -2.178 0.721 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.004 -0.992 -0.199 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.956 0.177 0.050 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.556 1.246 -0.817 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.510 1.524 -1.855 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.624 0.389 -2.702 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.543 0.534 -3.792 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.901 -0.105 -5.027 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.828 -0.688 -5.082 0.00 0.00 O+0 HETATM 24 O UNK 0 -2.638 0.065 -6.146 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.936 1.998 -4.092 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.930 2.462 -3.166 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.691 2.898 -4.018 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.815 2.452 -5.068 0.00 0.00 O+0 HETATM 29 C UNK 0 0.185 3.374 -5.487 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.283 4.153 -6.587 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.588 3.421 -7.796 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.101 3.237 -7.914 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.746 4.512 -7.855 0.00 0.00 O+0 HETATM 34 C UNK 0 0.210 2.121 -7.997 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.455 0.948 -7.500 0.00 0.00 O+0 HETATM 36 C UNK 0 1.572 2.270 -7.331 0.00 0.00 C+0 HETATM 37 O UNK 0 2.310 1.052 -7.526 0.00 0.00 O+0 HETATM 38 C UNK 0 1.483 2.588 -5.825 0.00 0.00 C+0 HETATM 39 O UNK 0 2.721 3.286 -5.555 0.00 0.00 O+0 HETATM 40 C UNK 0 2.958 3.617 -4.185 0.00 0.00 C+0 HETATM 41 O UNK 0 2.418 4.907 -3.902 0.00 0.00 O+0 HETATM 42 C UNK 0 3.220 6.023 -4.325 0.00 0.00 C+0 HETATM 43 C UNK 0 3.367 6.095 -5.856 0.00 0.00 C+0 HETATM 44 O UNK 0 3.914 7.347 -6.249 0.00 0.00 O+0 HETATM 45 C UNK 0 4.579 6.044 -3.599 0.00 0.00 C+0 HETATM 46 O UNK 0 4.503 6.934 -2.463 0.00 0.00 O+0 HETATM 47 C UNK 0 4.966 4.673 -3.039 0.00 0.00 C+0 HETATM 48 O UNK 0 6.394 4.613 -2.887 0.00 0.00 O+0 HETATM 49 C UNK 0 4.477 3.519 -3.904 0.00 0.00 C+0 HETATM 50 O UNK 0 4.804 2.283 -3.235 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.015 2.773 -2.632 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.327 3.943 -1.844 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.177 4.714 -1.478 0.00 0.00 C+0 HETATM 54 O UNK 0 0.810 3.908 -0.854 0.00 0.00 O+0 HETATM 55 C UNK 0 1.982 4.654 -0.475 0.00 0.00 C+0 HETATM 56 C UNK 0 2.987 3.635 0.065 0.00 0.00 C+0 HETATM 57 O UNK 0 3.185 2.614 -0.934 0.00 0.00 O+0 HETATM 58 C UNK 0 1.650 5.769 0.524 0.00 0.00 C+0 HETATM 59 O UNK 0 1.223 5.223 1.779 0.00 0.00 O+0 HETATM 60 C UNK 0 0.531 6.650 -0.040 0.00 0.00 C+0 HETATM 61 O UNK 0 0.098 7.566 0.979 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.659 5.807 -0.507 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.625 6.672 -1.128 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.971 0.654 1.537 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.144 1.665 1.681 0.00 0.00 C+0 HETATM 66 C UNK 0 0.302 1.441 1.900 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.232 -0.596 2.456 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.386 -0.285 3.959 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.037 -1.462 4.689 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.284 -2.814 4.553 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.008 -2.723 5.442 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.216 -4.056 5.058 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.646 -3.996 4.433 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.373 -4.016 6.597 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.111 -5.213 7.135 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.866 -5.115 8.101 0.00 0.00 O+0 HETATM 77 H UNK 0 -2.879 -11.305 5.095 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.133 -10.534 3.685 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.246 -10.636 5.212 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.684 -8.011 4.769 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.902 -9.757 4.937 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.167 -9.089 3.475 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.568 -9.865 7.118 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.921 -9.258 7.167 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.511 -7.684 7.169 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.175 -7.649 8.316 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.849 -8.261 4.919 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.004 -7.905 3.632 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.232 -6.476 3.448 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.145 -4.692 1.838 0.00 0.00 H+0 HETATM 91 H UNK 0 0.926 -4.276 3.166 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.855 -3.232 2.529 0.00 0.00 H+0 HETATM 93 H UNK 0 1.741 -2.436 2.918 0.00 0.00 H+0 HETATM 94 H UNK 0 1.772 -1.102 1.824 0.00 0.00 H+0 HETATM 95 H UNK 0 1.277 -0.832 3.471 0.00 0.00 H+0 HETATM 96 H UNK 0 0.460 -2.958 0.508 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.258 -2.597 0.443 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.104 -1.323 -1.241 0.00 0.00 H+0 HETATM 99 H UNK 0 1.036 -0.659 -0.122 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.971 -0.163 -0.205 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.470 1.728 -1.364 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.430 -0.057 -3.537 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.968 -0.044 -6.866 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.389 2.087 -5.084 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.772 2.028 -3.397 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.988 3.937 -4.210 0.00 0.00 H+0 HETATM 107 H UNK 0 0.371 4.082 -4.680 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.280 4.117 -8.587 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.371 2.763 -8.862 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.504 2.638 -7.097 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.308 4.998 -7.130 0.00 0.00 H+0 HETATM 112 H UNK 0 0.334 1.935 -9.070 0.00 0.00 H+0 HETATM 113 H UNK 0 0.269 0.289 -7.383 0.00 0.00 H+0 HETATM 114 H UNK 0 2.134 3.058 -7.851 0.00 0.00 H+0 HETATM 115 H UNK 0 3.166 1.170 -7.070 0.00 0.00 H+0 HETATM 116 H UNK 0 1.514 1.655 -5.248 0.00 0.00 H+0 HETATM 117 H UNK 0 2.428 2.898 -3.551 0.00 0.00 H+0 HETATM 118 H UNK 0 2.660 6.917 -4.019 0.00 0.00 H+0 HETATM 119 H UNK 0 2.389 5.975 -6.333 0.00 0.00 H+0 HETATM 120 H UNK 0 4.028 5.310 -6.236 0.00 0.00 H+0 HETATM 121 H UNK 0 3.899 7.378 -7.221 0.00 0.00 H+0 HETATM 122 H UNK 0 5.365 6.454 -4.243 0.00 0.00 H+0 HETATM 123 H UNK 0 5.413 6.978 -2.110 0.00 0.00 H+0 HETATM 124 H UNK 0 4.581 4.564 -2.023 0.00 0.00 H+0 HETATM 125 H UNK 0 6.604 3.670 -2.726 0.00 0.00 H+0 HETATM 126 H UNK 0 5.042 3.491 -4.843 0.00 0.00 H+0 HETATM 127 H UNK 0 4.326 2.275 -2.373 0.00 0.00 H+0 HETATM 128 H UNK 0 0.069 2.682 -2.773 0.00 0.00 H+0 HETATM 129 H UNK 0 0.217 5.166 -2.396 0.00 0.00 H+0 HETATM 130 H UNK 0 2.390 5.098 -1.387 0.00 0.00 H+0 HETATM 131 H UNK 0 3.953 4.102 0.278 0.00 0.00 H+0 HETATM 132 H UNK 0 2.630 3.137 0.971 0.00 0.00 H+0 HETATM 133 H UNK 0 2.301 2.186 -0.986 0.00 0.00 H+0 HETATM 134 H UNK 0 2.538 6.374 0.735 0.00 0.00 H+0 HETATM 135 H UNK 0 0.807 5.975 2.251 0.00 0.00 H+0 HETATM 136 H UNK 0 0.911 7.254 -0.874 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.703 7.993 0.611 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.161 5.355 0.357 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.316 6.072 -1.474 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.060 2.483 0.957 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.111 1.177 1.516 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.165 2.132 2.670 0.00 0.00 H+0 HETATM 143 H UNK 0 0.363 1.641 2.974 0.00 0.00 H+0 HETATM 144 H UNK 0 0.313 2.415 1.400 0.00 0.00 H+0 HETATM 145 H UNK 0 1.219 0.934 1.596 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.228 -0.948 2.137 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.433 -0.024 4.427 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.039 0.580 4.110 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.049 -1.544 4.280 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.161 -1.197 5.746 0.00 0.00 H+0 HETATM 151 H UNK 0 0.712 -1.993 5.082 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.252 -2.392 6.458 0.00 0.00 H+0 HETATM 153 H UNK 0 0.515 -3.679 5.525 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.235 -3.174 4.853 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.228 -4.905 4.626 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.627 -3.878 3.347 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.410 -4.024 7.119 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.917 -3.115 6.903 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 4 8 1 3 CONECT 3 2 80 81 82 CONECT 4 5 2 83 84 CONECT 5 6 4 85 86 CONECT 6 75 7 5 CONECT 7 9 6 8 CONECT 8 7 2 87 88 CONECT 9 10 72 7 CONECT 10 9 11 89 CONECT 11 12 10 90 91 CONECT 12 13 70 11 92 CONECT 13 15 67 12 14 CONECT 14 13 93 94 95 CONECT 15 16 13 96 97 CONECT 16 17 15 98 99 CONECT 17 16 64 18 100 CONECT 18 17 19 CONECT 19 51 20 18 101 CONECT 20 21 19 CONECT 21 25 20 22 102 CONECT 22 23 24 21 CONECT 23 22 CONECT 24 22 103 CONECT 25 27 21 26 104 CONECT 26 25 105 CONECT 27 51 25 28 106 CONECT 28 27 29 CONECT 29 38 30 28 107 CONECT 30 31 29 CONECT 31 34 30 32 108 CONECT 32 33 31 109 110 CONECT 33 32 111 CONECT 34 36 31 35 112 CONECT 35 34 113 CONECT 36 38 34 37 114 CONECT 37 36 115 CONECT 38 29 36 39 116 CONECT 39 38 40 CONECT 40 49 41 39 117 CONECT 41 42 40 CONECT 42 45 41 43 118 CONECT 43 44 42 119 120 CONECT 44 43 121 CONECT 45 47 42 46 122 CONECT 46 45 123 CONECT 47 49 45 48 124 CONECT 48 47 125 CONECT 49 40 47 50 126 CONECT 50 49 127 CONECT 51 19 27 52 128 CONECT 52 51 53 CONECT 53 62 54 52 129 CONECT 54 55 53 CONECT 55 58 54 56 130 CONECT 56 57 55 131 132 CONECT 57 56 133 CONECT 58 60 55 59 134 CONECT 59 58 135 CONECT 60 62 58 61 136 CONECT 61 60 137 CONECT 62 53 60 63 138 CONECT 63 62 139 CONECT 64 17 67 65 66 CONECT 65 64 140 141 142 CONECT 66 64 143 144 145 CONECT 67 64 13 68 146 CONECT 68 67 69 147 148 CONECT 69 68 70 149 150 CONECT 70 69 12 72 71 CONECT 71 70 151 152 153 CONECT 72 70 9 74 73 CONECT 73 72 154 155 156 CONECT 74 72 75 157 158 CONECT 75 74 6 76 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 3 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 8 CONECT 88 8 CONECT 89 10 CONECT 90 11 CONECT 91 11 CONECT 92 12 CONECT 93 14 CONECT 94 14 CONECT 95 14 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 16 CONECT 100 17 CONECT 101 19 CONECT 102 21 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 29 CONECT 108 31 CONECT 109 32 CONECT 110 32 CONECT 111 33 CONECT 112 34 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 38 CONECT 117 40 CONECT 118 42 CONECT 119 43 CONECT 120 43 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 47 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 53 CONECT 130 55 CONECT 131 56 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 59 CONECT 136 60 CONECT 137 61 CONECT 138 62 CONECT 139 63 CONECT 140 65 CONECT 141 65 CONECT 142 65 CONECT 143 66 CONECT 144 66 CONECT 145 66 CONECT 146 67 CONECT 147 68 CONECT 148 68 CONECT 149 69 CONECT 150 69 CONECT 151 71 CONECT 152 71 CONECT 153 71 CONECT 154 73 CONECT 155 73 CONECT 156 73 CONECT 157 74 CONECT 158 74 MASTER 0 0 0 0 0 0 0 0 158 0 332 0 END SMILES for NP0032820 (camellioside C)[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])=C5C6=C(C(=O)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])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C6([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 NP0032820 (camellioside C)InChI=1S/C53H82O23/c1-49(2)13-10-21-22(16-49)23-8-9-29-51(5)14-12-30(50(3,4)28(51)11-15-52(29,6)53(23,7)17-24(21)57)72-48-43(76-46-38(65)35(62)32(59)26(19-55)70-46)40(39(66)41(74-48)44(67)68)73-47-42(36(63)33(60)27(20-56)71-47)75-45-37(64)34(61)31(58)25(18-54)69-45/h8,25-43,45-48,54-56,58-66H,9-20H2,1-7H3,(H,67,68)/t25-,26-,27-,28+,29-,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,45+,46+,47+,48-,51+,52-,53-/m1/s1 3D Structure for NP0032820 (camellioside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H82O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1087.2160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1086.52469 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicen-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,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,7,9,10,12,14,14a-dodecahydropicen-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])=C5C6=C(C(=O)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])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C6([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/C53H82O23/c1-49(2)13-10-21-22(16-49)23-8-9-29-51(5)14-12-30(50(3,4)28(51)11-15-52(29,6)53(23,7)17-24(21)57)72-48-43(76-46-38(65)35(62)32(59)26(19-55)70-46)40(39(66)41(74-48)44(67)68)73-47-42(36(63)33(60)27(20-56)71-47)75-45-37(64)34(61)31(58)25(18-54)69-45/h8,25-43,45-48,54-56,58-66H,9-20H2,1-7H3,(H,67,68)/t25-,26-,27-,28+,29-,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,45+,46+,47+,48-,51+,52-,53-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SKIHUNYUOHGHDD-NGRJGIDOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10265707 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21633818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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