Showing NP-Card for Ternstroemiaside F (NP0026597)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:26:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ternstroemiaside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ternstroemiaside F is found in Ternstroemia japonica and Ternstromia japonica. Ternstroemiaside F was first documented in 2003 (Shin, M. H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026597 (Ternstroemiaside F)
Mrv1652306192120263D
203213 0 0 0 0 999 V2000
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7104 1 6 0 0 0
86191 1 0 0 0 0
86192 1 0 0 0 0
85190 1 6 0 0 0
6103 1 1 0 0 0
90196 1 6 0 0 0
91197 1 0 0 0 0
87193 1 0 0 0 0
M END
3D MOL for NP0026597 (Ternstroemiaside F)
RDKit 3D
203213 0 0 0 0 0 0 0 0999 V2000
-2.3019 -9.9877 -3.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8341 4.1376 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5376 2.5858 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 2.1549 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 2.4691 0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0720 1.6967 1.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3150 1.9929 1.9161 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3473 1.1763 3.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2022 1.4981 4.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5091 1.6596 1.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7360 2.0312 1.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3844 2.4028 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4298 1.9123 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9215 2.8905 -2.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2443 3.2656 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.6484 2.7274 -4.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0131 2.1282 -0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8407 2.8828 -2.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 0.6349 -0.7308 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0928 0.2481 -1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -0.1372 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 0.3037 1.6083 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3544 -0.1756 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2668 1.0457 6.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1317 0.9526 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 0.2678 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6584 4.5530 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0318 2.6376 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 2.1460 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 3.6705 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 3.5427 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3135 3.0571 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3054 0.1022 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2426 1.3886 3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4373 1.4147 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.4281 1.9790 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3217 3.8071 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
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88194 1 6
7104 1 6
86191 1 0
86192 1 0
85190 1 6
6103 1 1
90196 1 6
91197 1 0
87193 1 0
M END
3D SDF for NP0026597 (Ternstroemiaside F)
Mrv1652306192120263D
203213 0 0 0 0 999 V2000
-2.3019 -9.9877 -3.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8329 -5.0199 -0.5413 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1618 -3.8838 1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3899 -3.2151 1.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0095 -4.0543 2.6204 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5974 -5.2628 2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 -3.2902 3.3872 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4171 -4.0548 4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8054 -1.9152 3.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4402 -1.5460 3.4146 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5834 -2.2610 4.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 -1.6527 4.5300 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4564 -0.3616 5.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2137 0.0590 6.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1330 -0.4245 5.5235 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2089 -0.0360 6.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 -2.0079 5.4171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2151 -2.4955 4.4614 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3344 -0.3442 3.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8199 -0.0702 3.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 0.3067 4.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6563 1.8195 4.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8055 2.4824 2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 1.8508 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 2.5958 0.3337 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9910 4.3955 -1.8294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1391 2.8756 -1.9108 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2140 2.1794 -0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5376 2.5858 0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6652 2.1549 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 2.4691 0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0720 1.6967 1.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3150 1.9929 1.9161 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3473 1.1763 3.2124 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2022 1.4981 4.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5091 1.6596 1.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7360 2.0312 1.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3844 2.4028 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4298 1.9123 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9215 2.8905 -2.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2443 3.2656 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2433 2.3376 -2.1479 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3383 2.2786 -3.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4302 3.0816 -4.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0498 2.7722 -4.3396 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9864 2.2705 -5.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8405 2.3086 -3.5387 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6484 2.7274 -4.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0131 2.1282 -0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8407 2.8828 -2.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 0.6349 -0.7308 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0928 0.2481 -1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -0.1372 0.5949 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0237 0.3037 1.6083 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3544 -0.1756 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -2.6640 5.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2953 -3.9735 4.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 -3.1104 6.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9188 -0.9250 1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 0.4733 1.1585 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7111 1.5584 1.8816 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7482 3.9598 1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 2.5812 0.0116 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4511 3.2399 -1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8984 1.1371 -0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7208 1.0902 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 -2.6302 -0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0263 -2.7105 -2.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.3308 -0.8374 -2.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4611 -2.4631 -2.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1445 -3.7909 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4923 -11.0645 -3.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8824 -1.4136 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7284 0.4560 4.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 -0.3193 7.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 1.1489 6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 -0.4043 6.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 -0.4688 7.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 1.0457 6.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -2.3907 6.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2105 -3.5859 4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 -2.2749 4.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 -2.1310 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -2.3550 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 -0.7461 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 -0.2222 4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 0.9526 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 0.2678 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 2.0162 4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1617 2.3240 4.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 3.5669 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 2.2632 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 4.3881 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6584 4.5530 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5838 5.0850 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 4.8832 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 6.7280 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 6.6403 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8634 6.9066 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 4.8270 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 4.7954 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 2.4840 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 2.6376 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 2.1460 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 3.6705 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 3.5427 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3135 3.0571 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3054 0.1022 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2426 1.3886 3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4373 1.4147 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5542 0.5794 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4281 1.9790 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5344 3.4766 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3217 3.8071 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1971 2.6469 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9957 1.3497 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5775 1.2533 -3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3668 3.0684 -5.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0508 3.8656 -4.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0607 2.4282 -5.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7974 1.2129 -3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9198 2.7115 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9472 1.0720 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8816 2.8109 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 0.3202 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 -0.7170 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 -1.2064 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1272 -0.0328 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 0.0266 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 0.3179 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -1.2446 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 -3.7984 3.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 -4.4732 4.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 -4.6952 4.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 -3.8789 7.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 -2.2953 7.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9076 -3.5420 6.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -1.5278 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5887 0.6114 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0761 2.0240 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3258 -0.2311 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6519 0.8408 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1040 -0.6753 3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4869 2.5341 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5563 4.0018 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 3.1265 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7567 4.1445 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5361 -3.9260 -3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -2.1807 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -5.1911 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 -3.0790 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6368 -6.8772 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 -7.4935 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2780 -8.9695 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8412 -10.2929 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 -10.7048 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 -9.5804 -3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
33 34 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
32 66 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
61 43 1 0 0 0 0
32 33 1 0 0 0 0
66 65 1 0 0 0 0
65 63 1 0 0 0 0
63 40 1 0 0 0 0
29 27 1 0 0 0 0
92 4 1 0 0 0 0
92 94 1 0 0 0 0
96 94 1 0 0 0 0
96 2 1 0 0 0 0
29 30 1 0 0 0 0
32 31 2 0 0 0 0
31 30 1 0 0 0 0
22 24 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
96 97 1 0 0 0 0
22 29 1 0 0 0 0
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19 68 1 0 0 0 0
68 24 1 0 0 0 0
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92 93 1 0 0 0 0
27 28 1 1 0 0 0
61 50 1 0 0 0 0
22 23 1 1 0 0 0
19 18 1 0 0 0 0
48 50 1 0 0 0 0
68 69 1 6 0 0 0
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68 70 1 0 0 0 0
45 44 1 0 0 0 0
66 67 1 6 0 0 0
44 43 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
48 49 1 0 0 0 0
63 64 1 0 0 0 0
66 27 1 0 0 0 0
50 51 1 0 0 0 0
35 36 1 6 0 0 0
61 62 1 0 0 0 0
35 37 1 0 0 0 0
40 41 1 1 0 0 0
41 42 1 0 0 0 0
59 60 1 0 0 0 0
71 17 1 0 0 0 0
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16 17 1 0 0 0 0
10 11 1 0 0 0 0
9 8 1 0 0 0 0
82 73 1 0 0 0 0
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78 80 1 0 0 0 0
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76 77 1 0 0 0 0
46 47 1 0 0 0 0
13 14 2 0 0 0 0
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33 40 1 0 0 0 0
59 52 1 0 0 0 0
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55 57 1 0 0 0 0
88 90 1 0 0 0 0
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6 5 1 0 0 0 0
90 91 1 0 0 0 0
55 54 1 0 0 0 0
86 87 1 0 0 0 0
52 51 1 0 0 0 0
45 46 1 0 0 0 0
43 42 1 0 0 0 0
2 1 1 0 0 0 0
4 5 1 0 0 0 0
94 95 1 0 0 0 0
12 13 1 0 0 0 0
17 18 1 0 0 0 0
75 76 1 0 0 0 0
73 72 1 0 0 0 0
88 89 1 0 0 0 0
85 86 1 0 0 0 0
52154 1 6 0 0 0
55157 1 1 0 0 0
56158 1 0 0 0 0
57159 1 6 0 0 0
58160 1 0 0 0 0
59161 1 1 0 0 0
60162 1 0 0 0 0
54155 1 0 0 0 0
54156 1 0 0 0 0
43146 1 1 0 0 0
48151 1 6 0 0 0
49152 1 0 0 0 0
50153 1 1 0 0 0
61163 1 6 0 0 0
62164 1 0 0 0 0
46148 1 0 0 0 0
46149 1 0 0 0 0
45147 1 1 0 0 0
47150 1 0 0 0 0
97203 1 0 0 0 0
95201 1 0 0 0 0
4102 1 1 0 0 0
96202 1 1 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
94200 1 1 0 0 0
92198 1 6 0 0 0
93199 1 0 0 0 0
2101 1 1 0 0 0
17110 1 1 0 0 0
10106 1 1 0 0 0
11107 1 0 0 0 0
9105 1 6 0 0 0
71178 1 1 0 0 0
12108 1 6 0 0 0
15109 1 0 0 0 0
33131 1 6 0 0 0
39142 1 0 0 0 0
39143 1 0 0 0 0
38140 1 0 0 0 0
38141 1 0 0 0 0
34132 1 0 0 0 0
34133 1 0 0 0 0
65167 1 0 0 0 0
65168 1 0 0 0 0
63165 1 6 0 0 0
29127 1 6 0 0 0
31130 1 0 0 0 0
30128 1 0 0 0 0
30129 1 0 0 0 0
24119 1 1 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
26122 1 0 0 0 0
26123 1 0 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
28124 1 0 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
69172 1 0 0 0 0
69173 1 0 0 0 0
69174 1 0 0 0 0
70175 1 0 0 0 0
70176 1 0 0 0 0
70177 1 0 0 0 0
67169 1 0 0 0 0
67170 1 0 0 0 0
67171 1 0 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
19111 1 6 0 0 0
64166 1 0 0 0 0
36134 1 0 0 0 0
36135 1 0 0 0 0
36136 1 0 0 0 0
37137 1 0 0 0 0
37138 1 0 0 0 0
37139 1 0 0 0 0
41144 1 0 0 0 0
41145 1 0 0 0 0
73179 1 1 0 0 0
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86192 1 0 0 0 0
85190 1 6 0 0 0
6103 1 1 0 0 0
90196 1 6 0 0 0
91197 1 0 0 0 0
87193 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026597
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])[C@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@@]2([H])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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H106O32/c1-24-35(71)40(76)44(80)56(88-24)96-51-42(78)38(74)29(20-67)91-58(51)94-49-46(82)50(53(84)85)95-59(52(49)97-57-45(81)41(77)37(73)28(19-66)90-57)92-34-12-13-62(6)31(61(34,4)5)11-14-63(7)32(62)10-9-25-26-17-60(2,3)15-16-65(26,33(70)18-64(25,63)8)23-87-55-47(83)48(39(75)30(21-68)89-55)93-54-43(79)36(72)27(69)22-86-54/h9,24,26-52,54-59,66-83H,10-23H2,1-8H3,(H,84,85)/t24-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51+,52-,54-,55+,56+,57+,58-,59-,62+,63-,64-,65-/m1/s1
> <INCHI_KEY>
PCWNBECFRGACOC-DRQDFHDCSA-N
> <FORMULA>
C65H106O32
> <MOLECULAR_WEIGHT>
1399.531
> <EXACT_MASS>
1398.666721253
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
203
> <JCHEM_AVERAGE_POLARIZABILITY>
144.14558188760464
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8R,8aS,12aR,14aR,14bR)-8a-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-8-hydroxy-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-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.35
> <JCHEM_LOGP>
-3.7359358166666654
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.724284129969051
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815548395406067
> <JCHEM_PKA_STRONGEST_BASIC>
-3.68551210257971
> <JCHEM_POLAR_SURFACE_AREA>
512.2000000000002
> <JCHEM_REFRACTIVITY>
322.03849999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.24e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8R,8aS,12aR,14aR,14bR)-8a-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-8-hydroxy-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-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026597 (Ternstroemiaside F)
RDKit 3D
203213 0 0 0 0 0 0 0 0999 V2000
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87193 1 0
M END
PDB for NP0026597 (Ternstroemiaside F)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.302 -9.988 -3.744 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.586 -9.331 -2.398 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.396 -7.923 -2.566 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.490 -7.204 -1.333 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.260 -5.827 -1.658 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.833 -5.020 -0.541 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.909 -3.926 -0.269 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.162 -3.884 1.139 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.390 -3.215 1.495 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.010 -4.054 2.620 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.597 -5.263 2.081 0.00 0.00 O+0 HETATM 12 C UNK 0 -6.095 -3.290 3.387 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.417 -4.055 4.684 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.490 -3.560 5.800 0.00 0.00 O+0 HETATM 15 O UNK 0 -6.684 -5.374 4.474 0.00 0.00 O+0 HETATM 16 O UNK 0 -5.805 -1.915 3.633 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.440 -1.546 3.415 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.583 -2.261 4.305 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.301 -1.653 4.530 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.456 -0.362 5.350 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.214 0.059 6.132 0.00 0.00 C+0 HETATM 22 C UNK 0 0.133 -0.425 5.524 0.00 0.00 C+0 HETATM 23 C UNK 0 1.209 -0.036 6.574 0.00 0.00 C+0 HETATM 24 C UNK 0 0.107 -2.008 5.417 0.00 0.00 C+0 HETATM 25 C UNK 0 1.215 -2.495 4.461 0.00 0.00 C+0 HETATM 26 C UNK 0 1.128 -1.876 3.074 0.00 0.00 C+0 HETATM 27 C UNK 0 1.334 -0.344 3.080 0.00 0.00 C+0 HETATM 28 C UNK 0 2.820 -0.070 3.473 0.00 0.00 C+0 HETATM 29 C UNK 0 0.359 0.307 4.122 0.00 0.00 C+0 HETATM 30 C UNK 0 0.656 1.819 4.216 0.00 0.00 C+0 HETATM 31 C UNK 0 0.806 2.482 2.872 0.00 0.00 C+0 HETATM 32 C UNK 0 0.946 1.851 1.687 0.00 0.00 C+0 HETATM 33 C UNK 0 0.979 2.596 0.334 0.00 0.00 C+0 HETATM 34 C UNK 0 0.834 4.138 0.415 0.00 0.00 C+0 HETATM 35 C UNK 0 0.798 4.844 -0.962 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.534 4.554 -1.684 0.00 0.00 C+0 HETATM 37 C UNK 0 0.888 6.367 -0.742 0.00 0.00 C+0 HETATM 38 C UNK 0 1.991 4.396 -1.829 0.00 0.00 C+0 HETATM 39 C UNK 0 2.139 2.876 -1.911 0.00 0.00 C+0 HETATM 40 C UNK 0 2.214 2.179 -0.521 0.00 0.00 C+0 HETATM 41 C UNK 0 3.538 2.586 0.196 0.00 0.00 C+0 HETATM 42 O UNK 0 4.665 2.155 -0.574 0.00 0.00 O+0 HETATM 43 C UNK 0 5.907 2.469 0.066 0.00 0.00 C+0 HETATM 44 O UNK 0 6.072 1.697 1.250 0.00 0.00 O+0 HETATM 45 C UNK 0 7.315 1.993 1.916 0.00 0.00 C+0 HETATM 46 C UNK 0 7.347 1.176 3.212 0.00 0.00 C+0 HETATM 47 O UNK 0 6.202 1.498 4.006 0.00 0.00 O+0 HETATM 48 C UNK 0 8.509 1.660 1.012 0.00 0.00 C+0 HETATM 49 O UNK 0 9.736 2.031 1.644 0.00 0.00 O+0 HETATM 50 C UNK 0 8.384 2.403 -0.326 0.00 0.00 C+0 HETATM 51 O UNK 0 9.430 1.912 -1.184 0.00 0.00 O+0 HETATM 52 C UNK 0 9.922 2.890 -2.107 0.00 0.00 C+0 HETATM 53 O UNK 0 11.244 3.266 -1.713 0.00 0.00 O+0 HETATM 54 C UNK 0 12.243 2.338 -2.148 0.00 0.00 C+0 HETATM 55 C UNK 0 12.338 2.279 -3.678 0.00 0.00 C+0 HETATM 56 O UNK 0 13.430 3.082 -4.146 0.00 0.00 O+0 HETATM 57 C UNK 0 11.050 2.772 -4.340 0.00 0.00 C+0 HETATM 58 O UNK 0 10.986 2.271 -5.684 0.00 0.00 O+0 HETATM 59 C UNK 0 9.841 2.309 -3.539 0.00 0.00 C+0 HETATM 60 O UNK 0 8.648 2.727 -4.229 0.00 0.00 O+0 HETATM 61 C UNK 0 7.013 2.128 -0.951 0.00 0.00 C+0 HETATM 62 O UNK 0 6.841 2.883 -2.166 0.00 0.00 O+0 HETATM 63 C UNK 0 2.186 0.635 -0.731 0.00 0.00 C+0 HETATM 64 O UNK 0 1.093 0.248 -1.567 0.00 0.00 O+0 HETATM 65 C UNK 0 2.134 -0.137 0.595 0.00 0.00 C+0 HETATM 66 C UNK 0 1.024 0.304 1.608 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.354 -0.176 1.059 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.333 -2.664 5.204 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.295 -3.974 4.375 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.905 -3.110 6.582 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.103 -1.758 1.916 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.919 -0.925 1.054 0.00 0.00 O+0 HETATM 73 C UNK 0 -4.646 0.473 1.159 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.408 1.058 2.220 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.711 1.558 1.882 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.693 0.425 1.533 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.963 -0.377 2.677 0.00 0.00 O+0 HETATM 78 C UNK 0 -6.642 2.630 0.772 0.00 0.00 C+0 HETATM 79 O UNK 0 -6.748 3.960 1.311 0.00 0.00 O+0 HETATM 80 C UNK 0 -5.314 2.581 0.012 0.00 0.00 C+0 HETATM 81 O UNK 0 -5.451 3.240 -1.258 0.00 0.00 O+0 HETATM 82 C UNK 0 -4.898 1.137 -0.211 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.721 1.090 -1.032 0.00 0.00 O+0 HETATM 84 O UNK 0 -2.530 -2.630 -0.748 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.026 -2.711 -2.093 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.999 -1.312 -2.709 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.331 -0.837 -2.896 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.642 -3.395 -2.102 0.00 0.00 C+0 HETATM 89 O UNK 0 0.461 -2.463 -2.020 0.00 0.00 O+0 HETATM 90 C UNK 0 -0.492 -4.401 -0.942 0.00 0.00 C+0 HETATM 91 O UNK 0 0.145 -3.791 0.187 0.00 0.00 O+0 HETATM 92 C UNK 0 -3.881 -7.395 -0.677 0.00 0.00 C+0 HETATM 93 O UNK 0 -3.925 -6.822 0.649 0.00 0.00 O+0 HETATM 94 C UNK 0 -4.234 -8.885 -0.555 0.00 0.00 C+0 HETATM 95 O UNK 0 -3.424 -9.448 0.493 0.00 0.00 O+0 HETATM 96 C UNK 0 -4.008 -9.625 -1.877 0.00 0.00 C+0 HETATM 97 O UNK 0 -5.027 -9.205 -2.786 0.00 0.00 O+0 HETATM 98 H UNK 0 -2.492 -11.065 -3.710 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.898 -9.542 -4.547 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.254 -9.831 -4.022 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.843 -9.702 -1.680 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.684 -7.549 -0.673 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.690 -5.633 0.357 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.837 -4.219 -0.778 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.076 -3.242 0.638 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.229 -4.408 3.301 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.900 -5.675 1.512 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.031 -3.300 2.814 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.543 -5.631 3.529 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.401 -0.489 3.670 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.882 -1.414 3.550 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.305 -0.447 6.041 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.728 0.456 4.670 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.304 -0.319 7.158 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.225 1.149 6.252 0.00 0.00 H+0 HETATM 116 H UNK 0 2.203 -0.404 6.326 0.00 0.00 H+0 HETATM 117 H UNK 0 0.967 -0.469 7.553 0.00 0.00 H+0 HETATM 118 H UNK 0 1.267 1.046 6.726 0.00 0.00 H+0 HETATM 119 H UNK 0 0.431 -2.391 6.397 0.00 0.00 H+0 HETATM 120 H UNK 0 1.210 -3.586 4.373 0.00 0.00 H+0 HETATM 121 H UNK 0 2.193 -2.275 4.904 0.00 0.00 H+0 HETATM 122 H UNK 0 0.157 -2.131 2.650 0.00 0.00 H+0 HETATM 123 H UNK 0 1.876 -2.355 2.430 0.00 0.00 H+0 HETATM 124 H UNK 0 3.507 -0.746 2.951 0.00 0.00 H+0 HETATM 125 H UNK 0 3.017 -0.222 4.531 0.00 0.00 H+0 HETATM 126 H UNK 0 3.132 0.953 3.245 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.623 0.268 3.652 0.00 0.00 H+0 HETATM 128 H UNK 0 1.570 2.016 4.786 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.162 2.324 4.742 0.00 0.00 H+0 HETATM 130 H UNK 0 0.760 3.567 2.922 0.00 0.00 H+0 HETATM 131 H UNK 0 0.080 2.263 -0.200 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.088 4.388 0.957 0.00 0.00 H+0 HETATM 133 H UNK 0 1.658 4.553 1.009 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.676 3.490 -1.896 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.584 5.085 -2.642 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.388 4.883 -1.081 0.00 0.00 H+0 HETATM 137 H UNK 0 0.052 6.728 -0.131 0.00 0.00 H+0 HETATM 138 H UNK 0 1.817 6.640 -0.229 0.00 0.00 H+0 HETATM 139 H UNK 0 0.863 6.907 -1.695 0.00 0.00 H+0 HETATM 140 H UNK 0 2.921 4.827 -1.439 0.00 0.00 H+0 HETATM 141 H UNK 0 1.886 4.795 -2.846 0.00 0.00 H+0 HETATM 142 H UNK 0 1.293 2.484 -2.488 0.00 0.00 H+0 HETATM 143 H UNK 0 3.032 2.638 -2.503 0.00 0.00 H+0 HETATM 144 H UNK 0 3.599 2.146 1.195 0.00 0.00 H+0 HETATM 145 H UNK 0 3.604 3.671 0.324 0.00 0.00 H+0 HETATM 146 H UNK 0 5.918 3.543 0.297 0.00 0.00 H+0 HETATM 147 H UNK 0 7.314 3.057 2.188 0.00 0.00 H+0 HETATM 148 H UNK 0 7.305 0.102 3.004 0.00 0.00 H+0 HETATM 149 H UNK 0 8.243 1.389 3.803 0.00 0.00 H+0 HETATM 150 H UNK 0 5.437 1.415 3.405 0.00 0.00 H+0 HETATM 151 H UNK 0 8.554 0.579 0.824 0.00 0.00 H+0 HETATM 152 H UNK 0 10.428 1.979 0.954 0.00 0.00 H+0 HETATM 153 H UNK 0 8.534 3.477 -0.150 0.00 0.00 H+0 HETATM 154 H UNK 0 9.322 3.807 -2.064 0.00 0.00 H+0 HETATM 155 H UNK 0 13.197 2.647 -1.708 0.00 0.00 H+0 HETATM 156 H UNK 0 11.996 1.350 -1.741 0.00 0.00 H+0 HETATM 157 H UNK 0 12.578 1.253 -3.983 0.00 0.00 H+0 HETATM 158 H UNK 0 13.367 3.068 -5.121 0.00 0.00 H+0 HETATM 159 H UNK 0 11.051 3.866 -4.433 0.00 0.00 H+0 HETATM 160 H UNK 0 10.061 2.428 -5.963 0.00 0.00 H+0 HETATM 161 H UNK 0 9.797 1.213 -3.516 0.00 0.00 H+0 HETATM 162 H UNK 0 7.920 2.712 -3.568 0.00 0.00 H+0 HETATM 163 H UNK 0 6.947 1.072 -1.241 0.00 0.00 H+0 HETATM 164 H UNK 0 5.882 2.811 -2.366 0.00 0.00 H+0 HETATM 165 H UNK 0 3.085 0.320 -1.274 0.00 0.00 H+0 HETATM 166 H UNK 0 0.969 -0.717 -1.471 0.00 0.00 H+0 HETATM 167 H UNK 0 2.015 -1.206 0.381 0.00 0.00 H+0 HETATM 168 H UNK 0 3.127 -0.033 1.036 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.176 0.027 1.748 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.641 0.318 0.127 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.356 -1.245 0.836 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.030 -3.798 3.330 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.269 -4.473 4.372 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.589 -4.695 4.800 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.267 -3.879 7.036 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.980 -2.295 7.304 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.908 -3.542 6.480 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.052 -1.528 1.716 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.589 0.611 1.417 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.076 2.024 2.805 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.326 -0.231 0.741 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.652 0.841 1.206 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.104 -0.675 3.045 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.487 2.534 0.080 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.556 4.002 1.854 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.525 3.127 0.545 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.757 4.144 -1.046 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.669 0.599 -0.776 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.864 1.779 -1.717 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.739 -3.317 -2.670 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.521 -1.331 -3.693 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.473 -0.594 -2.072 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.576 -0.433 -2.035 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.536 -3.926 -3.056 0.00 0.00 H+0 HETATM 195 H UNK 0 0.643 -2.181 -2.939 0.00 0.00 H+0 HETATM 196 H UNK 0 0.194 -5.191 -1.274 0.00 0.00 H+0 HETATM 197 H UNK 0 0.694 -3.079 -0.197 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.637 -6.877 -1.279 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.486 -7.494 1.218 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.278 -8.970 -0.230 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.841 -10.293 0.751 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.121 -10.705 -1.723 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.841 -9.580 -3.664 0.00 0.00 H+0 CONECT 1 2 98 99 100 CONECT 2 96 3 1 101 CONECT 3 2 4 CONECT 4 92 3 5 102 CONECT 5 6 4 CONECT 6 90 7 5 103 CONECT 7 6 84 8 104 CONECT 8 9 7 CONECT 9 71 10 8 105 CONECT 10 9 12 11 106 CONECT 11 10 107 CONECT 12 10 16 13 108 CONECT 13 14 15 12 CONECT 14 13 CONECT 15 13 109 CONECT 16 12 17 CONECT 17 71 16 18 110 CONECT 18 19 17 CONECT 19 68 18 20 111 CONECT 20 21 19 112 113 CONECT 21 22 20 114 115 CONECT 22 24 29 21 23 CONECT 23 22 116 117 118 CONECT 24 22 25 68 119 CONECT 25 24 26 120 121 CONECT 26 25 27 122 123 CONECT 27 29 26 28 66 CONECT 28 27 124 125 126 CONECT 29 27 30 22 127 CONECT 30 29 31 128 129 CONECT 31 32 30 130 CONECT 32 66 33 31 CONECT 33 34 32 40 131 CONECT 34 33 35 132 133 CONECT 35 38 34 36 37 CONECT 36 35 134 135 136 CONECT 37 35 137 138 139 CONECT 38 39 35 140 141 CONECT 39 40 38 142 143 CONECT 40 39 63 41 33 CONECT 41 40 42 144 145 CONECT 42 41 43 CONECT 43 61 44 42 146 CONECT 44 45 43 CONECT 45 48 44 46 147 CONECT 46 47 45 148 149 CONECT 47 46 150 CONECT 48 50 45 49 151 CONECT 49 48 152 CONECT 50 61 48 51 153 CONECT 51 50 52 CONECT 52 53 59 51 154 CONECT 53 54 52 CONECT 54 53 55 155 156 CONECT 55 56 57 54 157 CONECT 56 55 158 CONECT 57 58 59 55 159 CONECT 58 57 160 CONECT 59 60 52 57 161 CONECT 60 59 162 CONECT 61 43 50 62 163 CONECT 62 61 164 CONECT 63 65 40 64 165 CONECT 64 63 166 CONECT 65 66 63 167 168 CONECT 66 32 65 67 27 CONECT 67 66 169 170 171 CONECT 68 19 24 69 70 CONECT 69 68 172 173 174 CONECT 70 68 175 176 177 CONECT 71 17 9 72 178 CONECT 72 71 73 CONECT 73 82 74 72 179 CONECT 74 75 73 CONECT 75 78 74 76 180 CONECT 76 77 75 181 182 CONECT 77 76 183 CONECT 78 80 75 79 184 CONECT 79 78 185 CONECT 80 82 78 81 186 CONECT 81 80 187 CONECT 82 73 80 83 188 CONECT 83 82 189 CONECT 84 7 85 CONECT 85 84 88 86 190 CONECT 86 87 85 191 192 CONECT 87 86 193 CONECT 88 90 85 89 194 CONECT 89 88 195 CONECT 90 88 6 91 196 CONECT 91 90 197 CONECT 92 4 94 93 198 CONECT 93 92 199 CONECT 94 92 96 95 200 CONECT 95 94 201 CONECT 96 94 2 97 202 CONECT 97 96 203 CONECT 98 1 CONECT 99 1 CONECT 100 1 CONECT 101 2 CONECT 102 4 CONECT 103 6 CONECT 104 7 CONECT 105 9 CONECT 106 10 CONECT 107 11 CONECT 108 12 CONECT 109 15 CONECT 110 17 CONECT 111 19 CONECT 112 20 CONECT 113 20 CONECT 114 21 CONECT 115 21 CONECT 116 23 CONECT 117 23 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 26 CONECT 123 26 CONECT 124 28 CONECT 125 28 CONECT 126 28 CONECT 127 29 CONECT 128 30 CONECT 129 30 CONECT 130 31 CONECT 131 33 CONECT 132 34 CONECT 133 34 CONECT 134 36 CONECT 135 36 CONECT 136 36 CONECT 137 37 CONECT 138 37 CONECT 139 37 CONECT 140 38 CONECT 141 38 CONECT 142 39 CONECT 143 39 CONECT 144 41 CONECT 145 41 CONECT 146 43 CONECT 147 45 CONECT 148 46 CONECT 149 46 CONECT 150 47 CONECT 151 48 CONECT 152 49 CONECT 153 50 CONECT 154 52 CONECT 155 54 CONECT 156 54 CONECT 157 55 CONECT 158 56 CONECT 159 57 CONECT 160 58 CONECT 161 59 CONECT 162 60 CONECT 163 61 CONECT 164 62 CONECT 165 63 CONECT 166 64 CONECT 167 65 CONECT 168 65 CONECT 169 67 CONECT 170 67 CONECT 171 67 CONECT 172 69 CONECT 173 69 CONECT 174 69 CONECT 175 70 CONECT 176 70 CONECT 177 70 CONECT 178 71 CONECT 179 73 CONECT 180 75 CONECT 181 76 CONECT 182 76 CONECT 183 77 CONECT 184 78 CONECT 185 79 CONECT 186 80 CONECT 187 81 CONECT 188 82 CONECT 189 83 CONECT 190 85 CONECT 191 86 CONECT 192 86 CONECT 193 87 CONECT 194 88 CONECT 195 89 CONECT 196 90 CONECT 197 91 CONECT 198 92 CONECT 199 93 CONECT 200 94 CONECT 201 95 CONECT 202 96 CONECT 203 97 MASTER 0 0 0 0 0 0 0 0 203 0 426 0 END SMILES for NP0026597 (Ternstroemiaside F)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])[C@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@@]2([H])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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0026597 (Ternstroemiaside F)InChI=1S/C65H106O32/c1-24-35(71)40(76)44(80)56(88-24)96-51-42(78)38(74)29(20-67)91-58(51)94-49-46(82)50(53(84)85)95-59(52(49)97-57-45(81)41(77)37(73)28(19-66)90-57)92-34-12-13-62(6)31(61(34,4)5)11-14-63(7)32(62)10-9-25-26-17-60(2,3)15-16-65(26,33(70)18-64(25,63)8)23-87-55-47(83)48(39(75)30(21-68)89-55)93-54-43(79)36(72)27(69)22-86-54/h9,24,26-52,54-59,66-83H,10-23H2,1-8H3,(H,84,85)/t24-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51+,52-,54-,55+,56+,57+,58-,59-,62+,63-,64-,65-/m1/s1 3D Structure for NP0026597 (Ternstroemiaside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H106O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1399.5310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1398.66672 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8R,8aS,12aR,14aR,14bR)-8a-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-8-hydroxy-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-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,8R,8aS,12aR,14aR,14bR)-8a-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-8-hydroxy-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-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])[C@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@@]2([H])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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H106O32/c1-24-35(71)40(76)44(80)56(88-24)96-51-42(78)38(74)29(20-67)91-58(51)94-49-46(82)50(53(84)85)95-59(52(49)97-57-45(81)41(77)37(73)28(19-66)90-57)92-34-12-13-62(6)31(61(34,4)5)11-14-63(7)32(62)10-9-25-26-17-60(2,3)15-16-65(26,33(70)18-64(25,63)8)23-87-55-47(83)48(39(75)30(21-68)89-55)93-54-43(79)36(72)27(69)22-86-54/h9,24,26-52,54-59,66-83H,10-23H2,1-8H3,(H,84,85)/t24-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51+,52-,54-,55+,56+,57+,58-,59-,62+,63-,64-,65-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PCWNBECFRGACOC-DRQDFHDCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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