Showing NP-Card for camellioside A (NP0032819)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:32:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032819 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | camellioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CAMELLIOSIDE A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. camellioside A is found in Camellia japonica. It was first documented in 2009 (PMID: 19122318). Based on a literature review very few articles have been published on CAMELLIOSIDE A (PMID: 33235625). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032819 (camellioside A)
Mrv1652306202101323D
161169 0 0 0 0 999 V2000
2.2756 -5.0041 -9.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -6.0321 -8.2916 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4287 -6.6166 -7.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 -7.1833 -8.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3348 -6.8903 -8.5509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6552 -6.7692 -7.0444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9986 -8.0861 -6.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -5.8364 -6.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 -5.3085 -7.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 -5.6084 -5.3807 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0950 -4.9447 -4.5850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9112 -3.5079 -5.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 -5.6904 -4.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -5.8529 -3.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 -5.3552 -2.4460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1832 -4.4259 -2.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3926 -4.0169 -0.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5839 -5.2446 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -3.2622 -0.1795 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7126 -2.5266 1.1506 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4650 -1.5426 1.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6204 -0.9012 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 0.0639 2.7424 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6906 -0.1553 4.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 0.6624 5.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5123 0.3781 5.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 1.1210 5.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 -0.8135 4.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 2.1588 4.8205 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3433 2.5806 5.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 2.4622 3.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2995 3.8370 3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 4.7060 2.9794 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1490 4.6769 4.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 5.4402 4.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0838 5.2212 5.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2315 6.0519 5.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 6.9221 3.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3306 7.5430 4.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 7.0636 2.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8212 8.4462 2.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 6.1484 2.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3227 6.1701 1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 7.3043 1.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8823 6.8450 1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 7.9384 0.9416 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2421 7.3913 1.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4852 6.9529 2.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4397 9.7443 -0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 9.1123 -0.4723 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8631 9.6523 -1.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 7.9869 -0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1885 8.5572 -0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 1.5099 2.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3551 1.8245 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2169 1.5563 -1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5314 1.1394 -3.4756 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.6009 3.1570 -2.3733 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1338 3.6981 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.1558 3.4495 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8359 3.8195 1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3268 -4.5774 -9.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6122 -3.2233 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -1.9981 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 -0.7744 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -0.1490 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 0.3821 6.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 -1.2272 4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5372 3.5075 5.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 2.3380 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0771 4.3310 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0006 5.0496 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 4.1730 5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 5.4300 6.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 5.7722 6.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 7.4993 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 7.6320 5.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 6.8255 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 8.7477 3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2540 6.4702 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9858 8.1577 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 6.5320 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 6.4684 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 7.9300 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 10.2121 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 9.9500 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 9.7194 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 7.2520 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 8.6627 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4958 1.5023 -3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5639 -3.8123 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
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68 69 1 1 0 0 0
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17 18 1 1 0 0 0
35 34 1 0 0 0 0
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2 1 1 6 0 0 0
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54132 1 0 0 0 0
M END
3D MOL for NP0032819 (camellioside A)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
2.2756 -5.0041 -9.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -6.0321 -8.2916 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4287 -6.6166 -7.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 -7.1833 -8.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -6.8903 -8.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -6.7692 -7.0444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9986 -8.0861 -6.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -5.8364 -6.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 -5.3085 -7.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 -5.6084 -5.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -4.9447 -4.5850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9112 -3.5079 -5.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 -5.6904 -4.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -5.8529 -3.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 -5.3552 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 -4.4259 -2.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3926 -4.0169 -0.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5839 -5.2446 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -3.2622 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 -2.5266 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 -1.5426 1.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6204 -0.9012 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 0.0639 2.7424 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6906 -0.1553 4.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 0.6624 5.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5123 0.3781 5.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 1.1210 5.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 -0.8135 4.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 2.1588 4.8205 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3433 2.5806 5.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 2.4622 3.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2995 3.8370 3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 4.7060 2.9794 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1490 4.6769 4.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 5.4402 4.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0838 5.2212 5.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 6.0519 5.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 6.9221 3.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3306 7.5430 4.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 7.0636 2.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8212 8.4462 2.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 6.1484 2.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3227 6.1701 1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 7.3043 1.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8823 6.8450 1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 7.9384 0.9416 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2421 7.3913 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0771 4.3310 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 27 2 0
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4 2 1 0
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17 18 1 1
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74 75 1 1
34 33 1 0
2 1 1 6
38 39 1 0
2 3 1 0
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70148 1 0
70149 1 0
70150 1 0
12 91 1 0
12 92 1 0
12 93 1 0
7 88 1 0
54132 1 0
M END
3D SDF for NP0032819 (camellioside A)
Mrv1652306202101323D
161169 0 0 0 0 999 V2000
2.2756 -5.0041 -9.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -6.0321 -8.2916 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4287 -6.6166 -7.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 -7.1833 -8.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2326 -5.6904 -4.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -5.8529 -3.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 -5.3552 -2.4460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1832 -4.4259 -2.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7126 -2.5266 1.1506 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3814 0.0639 2.7424 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4414 4.7060 2.9794 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3628 5.4402 4.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0838 5.2212 5.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2315 6.0519 5.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 6.9221 3.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.2141 7.0636 2.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8212 8.4462 2.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 6.1484 2.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6122 -3.2233 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3072 -0.1490 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 0.3821 6.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0771 4.3310 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3921 4.1730 5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 5.4300 6.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 5.7722 6.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 7.4993 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1124 9.7194 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0475 1.0758 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4958 1.5023 -3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 1.4057 -4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1173 -0.5752 -4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 3.2458 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7895 4.8909 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 3.2405 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 5.4327 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 4.1058 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 4.1622 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 -3.8123 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 -2.5507 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 -3.7692 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -1.5817 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 -0.4734 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -0.5552 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 -2.2059 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -2.9573 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -4.5425 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 -3.0187 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 -4.4051 -3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 -6.4349 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -7.1186 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 -6.6411 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -7.1494 -6.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 -4.8496 -6.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 -4.4759 -7.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
23 55 1 0 0 0 0
55 31 1 0 0 0 0
31 29 1 0 0 0 0
29 25 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
55 56 1 0 0 0 0
44 53 1 0 0 0 0
26 27 2 0 0 0 0
53 51 1 0 0 0 0
26 28 1 0 0 0 0
20 21 1 0 0 0 0
51 49 1 0 0 0 0
49 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
20 19 1 0 0 0 0
21 68 1 0 0 0 0
68 71 1 0 0 0 0
17 19 1 0 0 0 0
17 71 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
17 16 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
16 74 1 0 0 0 0
33 42 1 0 0 0 0
57 66 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
16 15 1 0 0 0 0
74 11 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
13 11 1 0 0 0 0
62 59 1 0 0 0 0
59 58 1 0 0 0 0
58 57 1 0 0 0 0
62 63 1 0 0 0 0
13 76 1 0 0 0 0
11 10 1 0 0 0 0
10 8 1 0 0 0 0
8 6 1 0 0 0 0
76 6 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
42 40 1 0 0 0 0
60 61 1 0 0 0 0
40 38 1 0 0 0 0
76 77 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 77 1 0 0 0 0
21 22 1 0 0 0 0
57 56 1 0 0 0 0
68 69 1 1 0 0 0
38 35 1 0 0 0 0
17 18 1 1 0 0 0
35 34 1 0 0 0 0
74 75 1 1 0 0 0
34 33 1 0 0 0 0
2 1 1 6 0 0 0
38 39 1 0 0 0 0
2 3 1 0 0 0 0
40 41 1 0 0 0 0
68 70 1 0 0 0 0
42 43 1 0 0 0 0
8 9 2 0 0 0 0
11 12 1 6 0 0 0
47 48 1 0 0 0 0
6 7 1 1 0 0 0
33 32 1 0 0 0 0
44 43 1 0 0 0 0
36 37 1 0 0 0 0
53 54 1 0 0 0 0
46 47 1 0 0 0 0
35 36 1 0 0 0 0
59 60 1 0 0 0 0
25 26 1 0 0 0 0
23 22 1 0 0 0 0
52130 1 0 0 0 0
44122 1 1 0 0 0
49127 1 6 0 0 0
50128 1 0 0 0 0
51129 1 1 0 0 0
53131 1 6 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
46123 1 1 0 0 0
48126 1 0 0 0 0
33112 1 6 0 0 0
38117 1 6 0 0 0
39118 1 0 0 0 0
40119 1 6 0 0 0
41120 1 0 0 0 0
42121 1 1 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
35113 1 6 0 0 0
37116 1 0 0 0 0
57134 1 1 0 0 0
62139 1 6 0 0 0
63140 1 0 0 0 0
64141 1 1 0 0 0
65142 1 0 0 0 0
66143 1 6 0 0 0
67144 1 0 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
59135 1 1 0 0 0
61138 1 0 0 0 0
23106 1 6 0 0 0
29109 1 1 0 0 0
30110 1 0 0 0 0
31111 1 1 0 0 0
55133 1 6 0 0 0
25107 1 1 0 0 0
28108 1 0 0 0 0
20103 1 0 0 0 0
20104 1 0 0 0 0
21105 1 6 0 0 0
19101 1 0 0 0 0
19102 1 0 0 0 0
71151 1 6 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
16 97 1 6 0 0 0
14 94 1 0 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
76159 1 1 0 0 0
5 86 1 0 0 0 0
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4 84 1 0 0 0 0
4 85 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
18100 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
75158 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
3 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
70150 1 0 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
7 88 1 0 0 0 0
54132 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032819
> <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(=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])(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/C53H84O24/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/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23+,24+,25+,26-,27+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52+,53+/m0/s1
> <INCHI_KEY>
VSPSMYBTMQXXMU-ONVDWJKNSA-N
> <FORMULA>
C53H84O24
> <MOLECULAR_WEIGHT>
1105.231
> <EXACT_MASS>
1104.535253585
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
115.53056537510585
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-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>
0.53
> <JCHEM_LOGP>
-1.408603726666665
> <ALOGPS_LOGS>
-2.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.88688604126905
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815548400299672
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364
> <JCHEM_POLAR_SURFACE_AREA>
391.2000000000001
> <JCHEM_REFRACTIVITY>
259.0971000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.42e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-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 NP0032819 (camellioside A)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
2.2756 -5.0041 -9.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -6.0321 -8.2916 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4287 -6.6166 -7.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 -7.1833 -8.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -6.8903 -8.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -6.7692 -7.0444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9986 -8.0861 -6.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -5.8364 -6.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 -5.3085 -7.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 -5.6084 -5.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -4.9447 -4.5850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9112 -3.5079 -5.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 -5.6904 -4.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -5.8529 -3.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 -5.3552 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 -4.4259 -2.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3926 -4.0169 -0.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5839 -5.2446 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -3.2622 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 -2.5266 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 -1.5426 1.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6204 -0.9012 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 0.0639 2.7424 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6906 -0.1553 4.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 0.6624 5.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5123 0.3781 5.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 1.1210 5.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 -0.8135 4.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 2.1588 4.8205 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3433 2.5806 5.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 2.4622 3.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2995 3.8370 3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 4.7060 2.9794 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1490 4.6769 4.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 5.4402 4.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0838 5.2212 5.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 6.0519 5.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 6.9221 3.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3306 7.5430 4.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 7.0636 2.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8212 8.4462 2.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 6.1484 2.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3227 6.1701 1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 7.3043 1.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8823 6.8450 1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 7.9384 0.9416 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2421 7.3913 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4852 6.9529 2.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 8.6258 -0.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4397 9.7443 -0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 9.1123 -0.4723 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8631 9.6523 -1.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 7.9869 -0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1885 8.5572 -0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 1.5099 2.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3551 1.8245 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 1.9808 0.1315 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2169 1.5563 -1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 1.6910 -2.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5314 1.1394 -3.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 -0.2907 -3.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 3.1570 -2.3733 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4998 3.9681 -2.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1338 3.6981 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3606 5.1156 -1.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 3.4495 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8359 3.8195 1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 -2.2530 0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3289 -3.1518 1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 -1.1542 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 -3.0121 -0.6136 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8672 -3.6520 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 -3.9809 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 -4.9230 -2.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8687 -6.3532 -2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 -6.2609 -6.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4269 -5.3063 -7.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 -4.5774 -9.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 -4.1771 -9.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -5.4633 -10.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 -5.8283 -7.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 -7.1401 -8.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 -7.3314 -7.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -7.3652 -9.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 -8.1232 -8.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5901 -5.9706 -9.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 -7.6932 -8.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -8.1000 -5.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 -4.9858 -5.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 -6.5899 -4.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 -3.5178 -6.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 -2.9136 -5.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 -2.9575 -4.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 -6.3843 -4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -4.8195 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -6.2391 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -3.4748 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 -5.0736 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -5.5305 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 -6.1279 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 -2.5223 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -3.9598 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 -3.2233 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -1.9981 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 -0.7744 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -0.1490 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 0.3821 6.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 -1.2272 4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 2.7739 5.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 3.5075 5.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 2.3380 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0771 4.3310 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0006 5.0496 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 4.1730 5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 5.4300 6.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 5.7722 6.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 7.4993 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 7.6320 5.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 6.8255 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 8.7477 3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2540 6.4702 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 8.0106 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 8.6443 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 8.1577 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 6.5320 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 6.4684 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 7.9300 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 10.2121 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 9.9500 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 9.7194 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 7.2520 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 8.6627 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 1.6211 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 1.3314 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0475 1.0758 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4958 1.5023 -3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 1.4057 -4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1173 -0.5752 -4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 3.2458 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7895 4.8909 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 3.2405 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 5.4327 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 4.1058 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 4.1622 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 -3.8123 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 -2.5507 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 -3.7692 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -1.5817 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 -0.4734 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -0.5552 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 -2.2059 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -2.9573 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -4.5425 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 -3.0187 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 -4.4051 -3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 -6.4349 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -7.1186 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 -6.6411 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -7.1494 -6.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 -4.8496 -6.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 -4.4759 -7.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 6
38 39 1 0
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8 9 2 0
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12 92 1 0
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7 88 1 0
54132 1 0
M END
PDB for NP0032819 (camellioside A)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 2.276 -5.004 -9.418 0.00 0.00 C+0 HETATM 2 C UNK 0 2.056 -6.032 -8.292 0.00 0.00 C+0 HETATM 3 C UNK 0 3.429 -6.617 -7.908 0.00 0.00 C+0 HETATM 4 C UNK 0 1.146 -7.183 -8.794 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.335 -6.890 -8.551 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.655 -6.769 -7.044 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.999 -8.086 -6.581 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.857 -5.836 -6.821 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.497 -5.309 -7.731 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.245 -5.608 -5.381 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.095 -4.945 -4.585 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.911 -3.508 -5.158 0.00 0.00 C+0 HETATM 13 C UNK 0 0.233 -5.690 -4.836 0.00 0.00 C+0 HETATM 14 C UNK 0 1.143 -5.853 -3.855 0.00 0.00 C+0 HETATM 15 C UNK 0 1.024 -5.355 -2.446 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.183 -4.426 -2.195 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.393 -4.017 -0.666 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.584 -5.245 0.261 0.00 0.00 C+0 HETATM 19 C UNK 0 0.880 -3.262 -0.180 0.00 0.00 C+0 HETATM 20 C UNK 0 0.713 -2.527 1.151 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.465 -1.543 1.131 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.620 -0.901 2.409 0.00 0.00 O+0 HETATM 23 C UNK 0 0.381 0.064 2.742 0.00 0.00 C+0 HETATM 24 O UNK 0 0.691 -0.155 4.121 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.009 0.662 5.057 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.512 0.378 5.210 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.305 1.121 5.770 0.00 0.00 O+0 HETATM 28 O UNK 0 -1.894 -0.814 4.698 0.00 0.00 O+0 HETATM 29 C UNK 0 0.263 2.159 4.821 0.00 0.00 C+0 HETATM 30 O UNK 0 1.343 2.581 5.679 0.00 0.00 O+0 HETATM 31 C UNK 0 0.659 2.462 3.364 0.00 0.00 C+0 HETATM 32 O UNK 0 0.300 3.837 3.072 0.00 0.00 O+0 HETATM 33 C UNK 0 1.441 4.706 2.979 0.00 0.00 C+0 HETATM 34 O UNK 0 2.149 4.677 4.221 0.00 0.00 O+0 HETATM 35 C UNK 0 3.363 5.440 4.183 0.00 0.00 C+0 HETATM 36 C UNK 0 4.084 5.221 5.518 0.00 0.00 C+0 HETATM 37 O UNK 0 5.231 6.052 5.614 0.00 0.00 O+0 HETATM 38 C UNK 0 3.068 6.922 3.901 0.00 0.00 C+0 HETATM 39 O UNK 0 2.331 7.543 4.969 0.00 0.00 O+0 HETATM 40 C UNK 0 2.214 7.064 2.637 0.00 0.00 C+0 HETATM 41 O UNK 0 1.821 8.446 2.501 0.00 0.00 O+0 HETATM 42 C UNK 0 0.971 6.148 2.662 0.00 0.00 C+0 HETATM 43 O UNK 0 0.323 6.170 1.376 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.530 7.304 1.171 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.882 6.845 1.097 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.813 7.938 0.942 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.242 7.391 1.046 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.485 6.953 2.385 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.568 8.626 -0.408 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.440 9.744 -0.590 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.119 9.112 -0.472 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.863 9.652 -1.780 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.133 7.987 -0.158 0.00 0.00 C+0 HETATM 54 O UNK 0 1.188 8.557 -0.154 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.066 1.510 2.408 0.00 0.00 C+0 HETATM 56 O UNK 0 0.355 1.825 1.070 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.714 1.981 0.132 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.217 1.556 -1.133 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.176 1.691 -2.200 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.531 1.139 -3.476 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.485 -0.291 -3.409 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.601 3.157 -2.373 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.500 3.968 -2.804 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.134 3.698 -1.048 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.361 5.116 -1.168 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.156 3.450 0.097 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.836 3.820 1.306 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.811 -2.253 0.748 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.329 -3.152 1.891 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.894 -1.154 0.566 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.599 -3.012 -0.614 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.867 -3.652 -1.214 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.653 -3.981 -2.694 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.452 -4.923 -2.989 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.869 -6.353 -2.531 0.00 0.00 C+0 HETATM 76 C UNK 0 0.562 -6.261 -6.225 0.00 0.00 C+0 HETATM 77 C UNK 0 1.427 -5.306 -7.069 0.00 0.00 C+0 HETATM 78 H UNK 0 1.327 -4.577 -9.761 0.00 0.00 H+0 HETATM 79 H UNK 0 2.910 -4.177 -9.079 0.00 0.00 H+0 HETATM 80 H UNK 0 2.765 -5.463 -10.285 0.00 0.00 H+0 HETATM 81 H UNK 0 4.122 -5.828 -7.593 0.00 0.00 H+0 HETATM 82 H UNK 0 3.885 -7.140 -8.756 0.00 0.00 H+0 HETATM 83 H UNK 0 3.343 -7.331 -7.083 0.00 0.00 H+0 HETATM 84 H UNK 0 1.315 -7.365 -9.862 0.00 0.00 H+0 HETATM 85 H UNK 0 1.400 -8.123 -8.286 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.590 -5.971 -9.091 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.934 -7.693 -8.999 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.931 -8.100 -5.610 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.147 -4.986 -5.360 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.528 -6.590 -4.993 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.665 -3.518 -6.223 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.826 -2.914 -5.090 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.106 -2.958 -4.665 0.00 0.00 H+0 HETATM 94 H UNK 0 2.071 -6.384 -4.065 0.00 0.00 H+0 HETATM 95 H UNK 0 1.949 -4.819 -2.205 0.00 0.00 H+0 HETATM 96 H UNK 0 0.998 -6.239 -1.804 0.00 0.00 H+0 HETATM 97 H UNK 0 0.095 -3.475 -2.670 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.199 -5.074 1.269 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.630 -5.531 0.384 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.047 -6.128 -0.088 0.00 0.00 H+0 HETATM 101 H UNK 0 1.179 -2.522 -0.934 0.00 0.00 H+0 HETATM 102 H UNK 0 1.721 -3.960 -0.083 0.00 0.00 H+0 HETATM 103 H UNK 0 0.612 -3.223 1.989 0.00 0.00 H+0 HETATM 104 H UNK 0 1.650 -1.998 1.353 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.258 -0.774 0.378 0.00 0.00 H+0 HETATM 106 H UNK 0 1.307 -0.149 2.201 0.00 0.00 H+0 HETATM 107 H UNK 0 0.406 0.382 6.035 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.177 -1.227 4.161 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.594 2.774 5.118 0.00 0.00 H+0 HETATM 110 H UNK 0 1.537 3.507 5.423 0.00 0.00 H+0 HETATM 111 H UNK 0 1.742 2.338 3.224 0.00 0.00 H+0 HETATM 112 H UNK 0 2.077 4.331 2.166 0.00 0.00 H+0 HETATM 113 H UNK 0 4.001 5.050 3.379 0.00 0.00 H+0 HETATM 114 H UNK 0 4.392 4.173 5.604 0.00 0.00 H+0 HETATM 115 H UNK 0 3.421 5.430 6.364 0.00 0.00 H+0 HETATM 116 H UNK 0 5.718 5.772 6.412 0.00 0.00 H+0 HETATM 117 H UNK 0 3.992 7.499 3.781 0.00 0.00 H+0 HETATM 118 H UNK 0 2.949 7.632 5.720 0.00 0.00 H+0 HETATM 119 H UNK 0 2.816 6.825 1.751 0.00 0.00 H+0 HETATM 120 H UNK 0 1.669 8.748 3.425 0.00 0.00 H+0 HETATM 121 H UNK 0 0.254 6.470 3.429 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.454 8.011 2.005 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.665 8.644 1.770 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.986 8.158 0.809 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.381 6.532 0.382 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.328 6.468 2.376 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.757 7.930 -1.234 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.091 10.212 -1.377 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.971 9.950 0.221 0.00 0.00 H+0 HETATM 130 H UNK 0 0.112 9.719 -1.840 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.140 7.252 -0.972 0.00 0.00 H+0 HETATM 132 H UNK 0 1.470 8.663 0.782 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.152 1.621 2.513 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.549 1.331 0.412 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.047 1.076 -1.945 0.00 0.00 H+0 HETATM 136 H UNK 0 0.496 1.502 -3.587 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.114 1.406 -4.362 0.00 0.00 H+0 HETATM 138 H UNK 0 0.117 -0.575 -4.118 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.371 3.246 -3.148 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.790 4.891 -2.648 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.104 3.240 -0.819 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.401 5.433 -0.236 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.285 4.106 -0.011 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.147 4.162 1.915 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.564 -3.812 2.298 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.690 -2.551 2.733 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.172 -3.769 1.565 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.897 -1.582 0.471 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.928 -0.473 1.424 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.702 -0.555 -0.329 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.331 -2.206 -1.317 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.711 -2.957 -1.166 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.182 -4.543 -0.665 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.519 -3.019 -3.195 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.580 -4.405 -3.098 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.998 -6.435 -1.454 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.146 -7.119 -2.827 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.840 -6.641 -2.946 0.00 0.00 H+0 HETATM 159 H UNK 0 1.183 -7.149 -6.027 0.00 0.00 H+0 HETATM 160 H UNK 0 2.217 -4.850 -6.459 0.00 0.00 H+0 HETATM 161 H UNK 0 0.806 -4.476 -7.424 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 4 77 1 3 CONECT 3 2 81 82 83 CONECT 4 5 2 84 85 CONECT 5 6 4 86 87 CONECT 6 8 76 5 7 CONECT 7 6 88 CONECT 8 10 6 9 CONECT 9 8 CONECT 10 11 8 89 90 CONECT 11 74 13 10 12 CONECT 12 11 91 92 93 CONECT 13 14 11 76 CONECT 14 13 15 94 CONECT 15 16 14 95 96 CONECT 16 17 74 15 97 CONECT 17 19 71 16 18 CONECT 18 17 98 99 100 CONECT 19 20 17 101 102 CONECT 20 21 19 103 104 CONECT 21 20 68 22 105 CONECT 22 21 23 CONECT 23 55 24 22 106 CONECT 24 25 23 CONECT 25 29 24 26 107 CONECT 26 27 28 25 CONECT 27 26 CONECT 28 26 108 CONECT 29 31 25 30 109 CONECT 30 29 110 CONECT 31 55 29 32 111 CONECT 32 31 33 CONECT 33 42 34 32 112 CONECT 34 35 33 CONECT 35 38 34 36 113 CONECT 36 37 35 114 115 CONECT 37 36 116 CONECT 38 40 35 39 117 CONECT 39 38 118 CONECT 40 42 38 41 119 CONECT 41 40 120 CONECT 42 33 40 43 121 CONECT 43 42 44 CONECT 44 53 45 43 122 CONECT 45 46 44 CONECT 46 49 45 47 123 CONECT 47 48 46 124 125 CONECT 48 47 126 CONECT 49 51 46 50 127 CONECT 50 49 128 CONECT 51 53 49 52 129 CONECT 52 51 130 CONECT 53 44 51 54 131 CONECT 54 53 132 CONECT 55 23 31 56 133 CONECT 56 55 57 CONECT 57 66 58 56 134 CONECT 58 59 57 CONECT 59 62 58 60 135 CONECT 60 61 59 136 137 CONECT 61 60 138 CONECT 62 64 59 63 139 CONECT 63 62 140 CONECT 64 66 62 65 141 CONECT 65 64 142 CONECT 66 57 64 67 143 CONECT 67 66 144 CONECT 68 21 71 69 70 CONECT 69 68 145 146 147 CONECT 70 68 148 149 150 CONECT 71 68 17 72 151 CONECT 72 71 73 152 153 CONECT 73 72 74 154 155 CONECT 74 73 16 11 75 CONECT 75 74 156 157 158 CONECT 76 13 6 77 159 CONECT 77 76 2 160 161 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 10 CONECT 90 10 CONECT 91 12 CONECT 92 12 CONECT 93 12 CONECT 94 14 CONECT 95 15 CONECT 96 15 CONECT 97 16 CONECT 98 18 CONECT 99 18 CONECT 100 18 CONECT 101 19 CONECT 102 19 CONECT 103 20 CONECT 104 20 CONECT 105 21 CONECT 106 23 CONECT 107 25 CONECT 108 28 CONECT 109 29 CONECT 110 30 CONECT 111 31 CONECT 112 33 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 37 CONECT 117 38 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 42 CONECT 122 44 CONECT 123 46 CONECT 124 47 CONECT 125 47 CONECT 126 48 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 55 CONECT 134 57 CONECT 135 59 CONECT 136 60 CONECT 137 60 CONECT 138 61 CONECT 139 62 CONECT 140 63 CONECT 141 64 CONECT 142 65 CONECT 143 66 CONECT 144 67 CONECT 145 69 CONECT 146 69 CONECT 147 69 CONECT 148 70 CONECT 149 70 CONECT 150 70 CONECT 151 71 CONECT 152 72 CONECT 153 72 CONECT 154 73 CONECT 155 73 CONECT 156 75 CONECT 157 75 CONECT 158 75 CONECT 159 76 CONECT 160 77 CONECT 161 77 MASTER 0 0 0 0 0 0 0 0 161 0 338 0 END SMILES for NP0032819 (camellioside A)[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(=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])(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 NP0032819 (camellioside A)InChI=1S/C53H84O24/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/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23+,24+,25+,26-,27+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52+,53+/m0/s1 3D Structure for NP0032819 (camellioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H84O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1105.2310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1104.53525 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-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,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-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(=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])(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/C53H84O24/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/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23+,24+,25+,26-,27+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52+,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VSPSMYBTMQXXMU-ONVDWJKNSA-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 | 10265705 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21633816 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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