Showing NP-Card for Batatin II (NP0085245)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:49:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:49:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085245 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Batatin II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Batatin II is found in Ipomoea batatas var. batatas . Based on a literature review very few articles have been published on (2S,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6S)-3-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-3-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085245 (Batatin II)
Mrv1652304292207492D
198210 0 0 1 0 999 V2000
-7.4850 14.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6608 14.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 13.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0907 12.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4185 12.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 11.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1203 11.8003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6924 12.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 11.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7474 11.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9763 10.6114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7771 10.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0059 9.6206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8068 9.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4042 10.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6330 9.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4339 9.0261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6627 8.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 8.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6924 7.2427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4932 7.0445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0652 7.6390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8364 8.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0356 8.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4085 9.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8661 7.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0949 6.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5229 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7517 5.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1796 4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4085 3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2093 3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7813 4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5822 4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1542 4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9551 4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5271 5.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3280 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8958 6.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7220 6.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1500 5.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3788 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8068 4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0356 3.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6924 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4932 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0652 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8364 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 5.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1203 6.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 8.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2898 7.8372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0907 7.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 6.8464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7474 6.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9466 6.4501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7178 7.2427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9169 7.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 5.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 5.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2008 5.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 5.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 5.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 4.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8627 3.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 2.6850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2060 2.0906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0068 2.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3797 1.8924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6085 2.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9517 1.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7526 1.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7229 0.5053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2949 -0.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0958 0.1090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3246 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1255 1.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3543 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6975 0.5053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4983 0.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7272 1.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1551 2.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3839 2.8832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8119 3.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1848 3.0814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4136 3.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2144 4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4433 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2441 5.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4729 5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2738 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5026 6.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3034 7.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5322 7.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3331 8.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5619 8.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3628 9.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5916 9.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7865 3.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7568 2.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5577 2.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1297 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9305 2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1594 3.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9602 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1890 4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9899 4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5619 3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3331 2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5322 2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9009 1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5280 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1000 1.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4687 -0.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0407 -0.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8416 -0.6837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4136 -1.2781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1848 -2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2144 -1.0800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7865 -1.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4433 -0.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2441 -0.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8712 0.3071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5222 0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0704 0.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6678 -0.4855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4390 -1.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0111 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7822 -2.6652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9814 -2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3543 -3.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1255 -4.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8119 -1.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 0.3071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6933 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 1.2979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5492 0.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 1.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9475 0.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8034 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 2.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 5.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 6.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3449 6.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9763 5.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8509 6.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 10.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 9.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 9.8187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0017 10.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 9.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 9.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 8.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7514 13.2851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7654 14.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6532 13.2422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4451 13.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1289 13.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9505 13.8412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2963 13.0922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1179 13.0172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5937 13.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3688 14.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4153 13.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4638 12.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8206 12.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6047 14.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4262 14.5152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3555 15.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2478 14.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7236 15.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5452 15.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0209 15.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6751 16.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1508 17.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9724 17.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3777 15.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5561 15.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2103 16.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3887 16.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9130 16.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0914 16.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6157 15.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7941 15.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3183 14.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 6 0 0 0
6 10 1 1 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 6 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
13 17 1 0 0 0 0
17 18 1 1 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
23 25 1 6 0 0 0
22 26 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
27 39 2 0 0 0 0
21 40 1 6 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
44 49 1 0 0 0 0
41 50 2 0 0 0 0
20 51 1 6 0 0 0
16 52 1 6 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
53 58 1 0 0 0 0
58 59 1 6 0 0 0
57 60 1 6 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 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
70 71 1 0 0 0 0
71 72 1 6 0 0 0
73 72 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 6 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 0 0 0 0
79 80 1 6 0 0 0
79 81 1 0 0 0 0
81 82 1 1 0 0 0
83 82 1 6 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 1 0 0 0
85 87 1 0 0 0 0
87 88 1 6 0 0 0
89 88 1 6 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 1 0 0 0
91 93 1 0 0 0 0
93 94 1 6 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
95107 2 0 0 0 0
93108 1 0 0 0 0
108109 1 1 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
113118 1 0 0 0 0
110119 2 0 0 0 0
108120 1 0 0 0 0
89120 1 0 0 0 0
120121 1 1 0 0 0
87122 1 0 0 0 0
122123 1 1 0 0 0
124123 1 6 0 0 0
124125 1 0 0 0 0
125126 1 1 0 0 0
125127 1 0 0 0 0
127128 1 1 0 0 0
127129 1 0 0 0 0
129130 1 6 0 0 0
129131 1 0 0 0 0
131132 1 1 0 0 0
131133 1 0 0 0 0
124133 1 0 0 0 0
122134 1 0 0 0 0
83134 1 0 0 0 0
134135 1 1 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 6 0 0 0
137139 1 0 0 0 0
139140 1 0 0 0 0
136141 2 0 0 0 0
81142 1 0 0 0 0
142143 1 6 0 0 0
142144 1 0 0 0 0
76144 1 0 0 0 0
74145 1 0 0 0 0
145146 1 1 0 0 0
145147 1 0 0 0 0
147148 1 1 0 0 0
147149 1 0 0 0 0
149150 1 1 0 0 0
149151 1 0 0 0 0
73151 1 0 0 0 0
71152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
61157 2 0 0 0 0
56158 1 1 0 0 0
55159 1 6 0 0 0
15160 1 6 0 0 0
160161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 1 0 0 0
162164 1 0 0 0 0
164165 1 0 0 0 0
161166 2 0 0 0 0
4167 1 0 0 0 0
167168 1 6 0 0 0
167169 1 0 0 0 0
8169 1 0 0 0 0
169170 1 6 0 0 0
169171 1 0 0 0 0
171172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 0 0 0 0
174175 1 0 0 0 0
175176 1 0 0 0 0
175177 1 1 0 0 0
174178 1 1 0 0 0
173179 1 1 0 0 0
172180 1 1 0 0 0
172181 1 0 0 0 0
176181 1 0 0 0 0
181182 1 1 0 0 0
181183 1 0 0 0 0
183184 1 0 0 0 0
184185 1 1 0 0 0
185186 1 0 0 0 0
186187 1 0 0 0 0
187188 1 0 0 0 0
188189 1 0 0 0 0
184190 1 0 0 0 0
190191 1 0 0 0 0
191192 1 0 0 0 0
192193 1 0 0 0 0
193194 1 0 0 0 0
194195 1 0 0 0 0
195196 1 0 0 0 0
196197 1 0 0 0 0
197198 1 0 0 0 0
2198 1 0 0 0 0
M END
3D SDF for NP0085245 (Batatin II)
Mrv1652304292207492D
198210 0 0 1 0 999 V2000
-7.4850 14.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6608 14.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 13.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0907 12.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4185 12.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 11.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1203 11.8003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6924 12.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 11.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7474 11.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9763 10.6114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7771 10.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0059 9.6206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8068 9.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4042 10.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6330 9.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4339 9.0261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6627 8.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 8.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6924 7.2427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4932 7.0445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0652 7.6390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8364 8.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0356 8.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4085 9.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8661 7.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0949 6.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5229 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7517 5.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1796 4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4085 3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2093 3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7813 4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5822 4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1542 4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9551 4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5271 5.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3280 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8958 6.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7220 6.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1500 5.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3788 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8068 4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0356 3.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6924 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4932 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0652 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8364 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 5.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1203 6.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 8.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2898 7.8372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0907 7.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 6.8464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7474 6.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9466 6.4501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7178 7.2427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9169 7.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 5.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 5.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2008 5.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 5.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 5.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 4.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8627 3.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 2.6850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2060 2.0906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0068 2.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3797 1.8924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6085 2.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9517 1.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7526 1.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7229 0.5053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2949 -0.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0958 0.1090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3246 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1255 1.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3543 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6975 0.5053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4983 0.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7272 1.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1551 2.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3839 2.8832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8119 3.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1848 3.0814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4136 3.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2144 4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4433 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2441 5.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4729 5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2738 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5026 6.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3034 7.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5322 7.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3331 8.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5619 8.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3628 9.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5916 9.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7865 3.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7568 2.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5577 2.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1297 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9305 2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1594 3.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9602 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1890 4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9899 4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5619 3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3331 2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5322 2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9009 1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5280 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1000 1.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4687 -0.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0407 -0.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8416 -0.6837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4136 -1.2781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1848 -2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2144 -1.0800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7865 -1.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4433 -0.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2441 -0.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8712 0.3071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5222 0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0704 0.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6678 -0.4855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4390 -1.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0111 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7822 -2.6652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9814 -2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3543 -3.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1255 -4.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8119 -1.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 0.3071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6933 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 1.2979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5492 0.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 1.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9475 0.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8034 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 2.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 5.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 6.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3449 6.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9763 5.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8509 6.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 10.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 9.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 9.8187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0017 10.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 9.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 9.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 8.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7514 13.2851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7654 14.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6532 13.2422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4451 13.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1289 13.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9505 13.8412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2963 13.0922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1179 13.0172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5937 13.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3688 14.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4153 13.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4638 12.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8206 12.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6047 14.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4262 14.5152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3555 15.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2478 14.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7236 15.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5452 15.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0209 15.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6751 16.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1508 17.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9724 17.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3777 15.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5561 15.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2103 16.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3887 16.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9130 16.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0914 16.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6157 15.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7941 15.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3183 14.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 6 0 0 0
6 10 1 1 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 6 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
13 17 1 0 0 0 0
17 18 1 1 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
23 25 1 6 0 0 0
22 26 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
27 39 2 0 0 0 0
21 40 1 6 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
44 49 1 0 0 0 0
41 50 2 0 0 0 0
20 51 1 6 0 0 0
16 52 1 6 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
53 58 1 0 0 0 0
58 59 1 6 0 0 0
57 60 1 6 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 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
70 71 1 0 0 0 0
71 72 1 6 0 0 0
73 72 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 6 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 0 0 0 0
79 80 1 6 0 0 0
79 81 1 0 0 0 0
81 82 1 1 0 0 0
83 82 1 6 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 1 0 0 0
85 87 1 0 0 0 0
87 88 1 6 0 0 0
89 88 1 6 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 1 0 0 0
91 93 1 0 0 0 0
93 94 1 6 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
95107 2 0 0 0 0
93108 1 0 0 0 0
108109 1 1 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
113118 1 0 0 0 0
110119 2 0 0 0 0
108120 1 0 0 0 0
89120 1 0 0 0 0
120121 1 1 0 0 0
87122 1 0 0 0 0
122123 1 1 0 0 0
124123 1 6 0 0 0
124125 1 0 0 0 0
125126 1 1 0 0 0
125127 1 0 0 0 0
127128 1 1 0 0 0
127129 1 0 0 0 0
129130 1 6 0 0 0
129131 1 0 0 0 0
131132 1 1 0 0 0
131133 1 0 0 0 0
124133 1 0 0 0 0
122134 1 0 0 0 0
83134 1 0 0 0 0
134135 1 1 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 6 0 0 0
137139 1 0 0 0 0
139140 1 0 0 0 0
136141 2 0 0 0 0
81142 1 0 0 0 0
142143 1 6 0 0 0
142144 1 0 0 0 0
76144 1 0 0 0 0
74145 1 0 0 0 0
145146 1 1 0 0 0
145147 1 0 0 0 0
147148 1 1 0 0 0
147149 1 0 0 0 0
149150 1 1 0 0 0
149151 1 0 0 0 0
73151 1 0 0 0 0
71152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
61157 2 0 0 0 0
56158 1 1 0 0 0
55159 1 6 0 0 0
15160 1 6 0 0 0
160161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 1 0 0 0
162164 1 0 0 0 0
164165 1 0 0 0 0
161166 2 0 0 0 0
4167 1 0 0 0 0
167168 1 6 0 0 0
167169 1 0 0 0 0
8169 1 0 0 0 0
169170 1 6 0 0 0
169171 1 0 0 0 0
171172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 0 0 0 0
174175 1 0 0 0 0
175176 1 0 0 0 0
175177 1 1 0 0 0
174178 1 1 0 0 0
173179 1 1 0 0 0
172180 1 1 0 0 0
172181 1 0 0 0 0
176181 1 0 0 0 0
181182 1 1 0 0 0
181183 1 0 0 0 0
183184 1 0 0 0 0
184185 1 1 0 0 0
185186 1 0 0 0 0
186187 1 0 0 0 0
187188 1 0 0 0 0
188189 1 0 0 0 0
184190 1 0 0 0 0
190191 1 0 0 0 0
191192 1 0 0 0 0
192193 1 0 0 0 0
193194 1 0 0 0 0
194195 1 0 0 0 0
195196 1 0 0 0 0
196197 1 0 0 0 0
197198 1 0 0 0 0
2198 1 0 0 0 0
M END
> <DATABASE_ID>
NP0085245
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)\C=C\C8=CC=CC=C8)[C@H]7O)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]5O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O
> <INCHI_IDENTIFIER>
InChI=1S/C144H232O50/c1-19-25-29-31-33-35-41-47-61-73-97(145)179-118-88(14)172-138(114(162)124(118)183-101(149)79-77-93-65-55-51-56-66-93)188-121-91(17)175-143(131(185-133(165)81(7)23-5)129(121)193-135-111(159)107(155)103(151)83(9)167-135)187-117-87(13)171-136(112(160)110(117)158)191-127-108(156)104(152)84(10)169-141(127)177-95(69-53-27-21-3)71-59-45-39-37-43-49-63-75-99(147)181-123-106(154)86(12)168-137(113(123)161)194-130-122(189-139-115(163)125(184-102(150)80-78-94-67-57-52-58-68-94)119(89(15)173-139)180-98(146)74-62-48-42-36-34-32-30-26-20-2)92(18)176-144(132(130)186-134(166)82(8)24-6)190-120-90(16)174-140-116(164)126(120)182-100(148)76-64-50-44-38-40-46-60-72-96(70-54-28-22-4)178-142-128(192-140)109(157)105(153)85(11)170-142/h51-52,55-58,65-68,77-92,95-96,103-132,135-144,151-164H,19-50,53-54,59-64,69-76H2,1-18H3/b79-77+,80-78+/t81-,82-,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,95-,96-,103-,104-,105-,106-,107+,108-,109-,110-,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125-,126-,127+,128+,129+,130+,131+,132+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1
> <INCHI_KEY>
XYUIHIYVHFSWMV-DOGRUSPFSA-N
> <FORMULA>
C144H232O50
> <MOLECULAR_WEIGHT>
2763.39
> <EXACT_MASS>
2761.56113847
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
426
> <JCHEM_AVERAGE_POLARIZABILITY>
305.2849629709211
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6S)-3-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-3-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate
> <ALOGPS_LOGP>
5.59
> <JCHEM_LOGP>
24.44118628266666
> <ALOGPS_LOGS>
-5.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.908473854629285
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.538830395123748
> <JCHEM_PKA_STRONGEST_BASIC>
-3.683393393044744
> <JCHEM_POLAR_SURFACE_AREA>
678.2200000000005
> <JCHEM_REFRACTIVITY>
694.6358000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
76
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6S)-3-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-3-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085245 (Batatin II)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 -13.972 26.304 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -12.434 26.236 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -11.978 24.765 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -13.236 23.877 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 -11.981 22.984 0.000 0.00 0.00 H+0 HETATM 6 C UNK 0 -13.663 22.397 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -15.158 22.027 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -16.226 23.137 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -15.585 20.548 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -12.595 21.287 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -13.022 19.808 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -14.517 19.438 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -14.944 17.958 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -16.439 17.589 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.955 18.698 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -12.382 17.219 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -13.877 16.849 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -14.304 15.369 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -15.799 14.999 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -16.226 13.520 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -17.721 13.150 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -18.788 14.259 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -18.361 15.739 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -16.866 16.109 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -19.429 16.849 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -20.283 13.890 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -20.710 12.410 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -19.643 11.300 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -20.070 9.821 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -19.002 8.711 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -19.429 7.231 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -20.924 6.862 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -21.992 7.971 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -23.487 7.601 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -24.555 8.711 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -26.049 8.341 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -27.117 9.451 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -28.612 9.081 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -22.205 12.040 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -18.148 11.670 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -17.080 10.561 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -17.507 9.081 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -16.439 7.971 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -16.866 6.492 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -15.799 5.382 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -16.226 3.902 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -17.721 3.532 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -18.788 4.642 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -18.361 6.122 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -15.585 10.930 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -15.158 12.410 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -11.314 16.109 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -11.741 14.629 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -13.236 14.259 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -13.663 12.780 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.595 11.670 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.100 12.040 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.673 13.520 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.178 13.890 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -10.033 10.930 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -8.538 11.300 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.470 10.191 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.975 10.561 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.907 9.451 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.412 9.821 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.344 8.711 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.849 9.081 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.218 7.971 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.713 8.341 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.781 7.231 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 4.276 7.601 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 5.344 6.492 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 4.917 5.012 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.984 3.902 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 7.479 4.272 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 8.547 3.163 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 10.042 3.532 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 10.469 5.012 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 11.110 2.423 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 12.605 2.793 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 10.683 0.943 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 11.751 -0.166 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 13.245 0.203 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 13.673 1.683 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 15.168 2.053 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 15.595 3.532 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 16.235 0.943 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 17.730 1.313 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 18.157 2.793 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 17.090 3.902 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 17.517 5.382 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 16.449 6.492 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 19.012 5.752 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 19.439 7.231 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 20.934 7.601 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 21.361 9.081 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 22.856 9.451 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 23.283 10.930 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 24.778 11.300 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 25.205 12.780 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 26.700 13.150 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 27.127 14.629 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 28.622 14.999 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 29.049 16.479 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 30.544 16.849 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 30.971 18.328 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 22.001 6.492 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 20.079 4.642 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 21.574 5.012 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 22.642 3.902 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 24.137 4.272 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 24.564 5.752 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 26.059 6.122 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 26.486 7.601 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 27.981 7.971 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 29.049 6.862 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 28.622 5.382 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 27.127 5.012 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 22.215 2.423 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 19.652 3.163 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 20.720 2.053 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 15.808 -0.536 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 16.876 -1.646 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 18.371 -1.276 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 19.439 -2.386 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 19.012 -3.865 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 20.934 -2.016 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 22.001 -3.126 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 21.361 -0.536 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 22.856 -0.166 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 20.293 0.573 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 21.508 1.519 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 18.798 0.203 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 14.313 -0.906 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 13.886 -2.386 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 14.954 -3.496 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 14.527 -4.975 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 13.032 -5.345 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 15.595 -6.085 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 15.168 -7.564 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 16.449 -3.126 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 9.188 0.573 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 8.761 -0.906 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 8.120 1.683 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 5.557 2.423 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 6.625 1.313 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 4.062 2.053 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 3.635 0.573 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 2.995 3.163 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 1.500 2.793 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 3.422 4.642 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 4.703 9.081 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 6.198 9.451 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 6.625 10.930 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 8.120 11.300 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 8.547 12.780 0.000 0.00 0.00 C+0 HETATM 157 O UNK 0 -8.110 12.780 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 -13.022 10.191 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 -14.655 11.602 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 -10.460 19.068 0.000 0.00 0.00 O+0 HETATM 161 C UNK 0 -9.392 17.958 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 -7.897 18.328 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 -7.470 19.808 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 -6.829 17.219 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 -5.334 17.589 0.000 0.00 0.00 C+0 HETATM 166 O UNK 0 -9.819 16.479 0.000 0.00 0.00 O+0 HETATM 167 C UNK 0 -14.469 24.799 0.000 0.00 0.00 C+0 HETATM 168 O UNK 0 -14.495 26.339 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 -16.153 24.719 0.000 0.00 0.00 C+0 HETATM 170 H UNK 0 -17.631 24.287 0.000 0.00 0.00 H+0 HETATM 171 O UNK 0 -17.041 25.977 0.000 0.00 0.00 O+0 HETATM 172 C UNK 0 -18.574 25.837 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 -19.220 24.439 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 -20.753 24.299 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 -21.642 25.557 0.000 0.00 0.00 C+0 HETATM 176 O UNK 0 -21.222 27.568 0.000 0.00 0.00 O+0 HETATM 177 C UNK 0 -23.175 25.417 0.000 0.00 0.00 C+0 HETATM 178 O UNK 0 -21.399 22.901 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 -18.332 23.181 0.000 0.00 0.00 O+0 HETATM 180 H UNK 0 -17.929 27.235 0.000 0.00 0.00 H+0 HETATM 181 C UNK 0 -19.462 27.095 0.000 0.00 0.00 C+0 HETATM 182 H UNK 0 -19.330 28.629 0.000 0.00 0.00 H+0 HETATM 183 O UNK 0 -20.996 26.955 0.000 0.00 0.00 O+0 HETATM 184 C UNK 0 -21.884 28.213 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 -23.418 28.073 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 -24.306 29.331 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 -23.660 30.730 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 -24.548 31.988 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 -26.082 31.848 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 -21.238 29.611 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 -19.705 29.751 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 -19.059 31.150 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 -17.526 31.290 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 -16.638 30.031 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 -15.104 30.171 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 -14.216 28.913 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 -12.682 29.053 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 -11.794 27.795 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 198 CONECT 3 2 4 CONECT 4 3 5 6 167 CONECT 5 4 CONECT 6 4 7 10 CONECT 7 6 8 9 CONECT 8 7 169 CONECT 9 7 CONECT 10 6 11 CONECT 11 10 12 15 CONECT 12 11 13 CONECT 13 12 14 17 CONECT 14 13 CONECT 15 11 16 160 CONECT 16 15 17 52 CONECT 17 16 13 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 51 CONECT 21 20 22 40 CONECT 22 21 23 26 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 CONECT 26 22 27 CONECT 27 26 28 39 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 CONECT 39 27 CONECT 40 21 41 CONECT 41 40 42 50 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 44 CONECT 50 41 CONECT 51 20 CONECT 52 16 53 CONECT 53 52 54 58 CONECT 54 53 55 CONECT 55 54 56 159 CONECT 56 55 57 158 CONECT 57 56 58 60 CONECT 58 57 53 59 CONECT 59 58 CONECT 60 57 61 CONECT 61 60 62 157 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 152 CONECT 72 71 73 CONECT 73 72 74 151 CONECT 74 73 75 145 CONECT 75 74 76 CONECT 76 75 77 144 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 81 CONECT 80 79 CONECT 81 79 82 142 CONECT 82 81 83 CONECT 83 82 84 134 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 122 CONECT 88 87 89 CONECT 89 88 90 120 CONECT 90 89 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 108 CONECT 94 93 95 CONECT 95 94 96 107 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 CONECT 107 95 CONECT 108 93 109 120 CONECT 109 108 110 CONECT 110 109 111 119 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 118 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 113 CONECT 119 110 CONECT 120 108 89 121 CONECT 121 120 CONECT 122 87 123 134 CONECT 123 122 124 CONECT 124 123 125 133 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 128 129 CONECT 128 127 CONECT 129 127 130 131 CONECT 130 129 CONECT 131 129 132 133 CONECT 132 131 CONECT 133 131 124 CONECT 134 122 83 135 CONECT 135 134 136 CONECT 136 135 137 141 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 140 CONECT 140 139 CONECT 141 136 CONECT 142 81 143 144 CONECT 143 142 CONECT 144 142 76 CONECT 145 74 146 147 CONECT 146 145 CONECT 147 145 148 149 CONECT 148 147 CONECT 149 147 150 151 CONECT 150 149 CONECT 151 149 73 CONECT 152 71 153 CONECT 153 152 154 CONECT 154 153 155 CONECT 155 154 156 CONECT 156 155 CONECT 157 61 CONECT 158 56 CONECT 159 55 CONECT 160 15 161 CONECT 161 160 162 166 CONECT 162 161 163 164 CONECT 163 162 CONECT 164 162 165 CONECT 165 164 CONECT 166 161 CONECT 167 4 168 169 CONECT 168 167 CONECT 169 167 8 170 171 CONECT 170 169 CONECT 171 169 172 CONECT 172 171 173 180 181 CONECT 173 172 174 179 CONECT 174 173 175 178 CONECT 175 174 176 177 CONECT 176 175 181 CONECT 177 175 CONECT 178 174 CONECT 179 173 CONECT 180 172 CONECT 181 172 176 182 183 CONECT 182 181 CONECT 183 181 184 CONECT 184 183 185 190 CONECT 185 184 186 CONECT 186 185 187 CONECT 187 186 188 CONECT 188 187 189 CONECT 189 188 CONECT 190 184 191 CONECT 191 190 192 CONECT 192 191 193 CONECT 193 192 194 CONECT 194 193 195 CONECT 195 194 196 CONECT 196 195 197 CONECT 197 196 198 CONECT 198 197 2 MASTER 0 0 0 0 0 0 0 0 198 0 420 0 END SMILES for NP0085245 (Batatin II)[H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)\C=C\C8=CC=CC=C8)[C@H]7O)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]5O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O INCHI for NP0085245 (Batatin II)InChI=1S/C144H232O50/c1-19-25-29-31-33-35-41-47-61-73-97(145)179-118-88(14)172-138(114(162)124(118)183-101(149)79-77-93-65-55-51-56-66-93)188-121-91(17)175-143(131(185-133(165)81(7)23-5)129(121)193-135-111(159)107(155)103(151)83(9)167-135)187-117-87(13)171-136(112(160)110(117)158)191-127-108(156)104(152)84(10)169-141(127)177-95(69-53-27-21-3)71-59-45-39-37-43-49-63-75-99(147)181-123-106(154)86(12)168-137(113(123)161)194-130-122(189-139-115(163)125(184-102(150)80-78-94-67-57-52-58-68-94)119(89(15)173-139)180-98(146)74-62-48-42-36-34-32-30-26-20-2)92(18)176-144(132(130)186-134(166)82(8)24-6)190-120-90(16)174-140-116(164)126(120)182-100(148)76-64-50-44-38-40-46-60-72-96(70-54-28-22-4)178-142-128(192-140)109(157)105(153)85(11)170-142/h51-52,55-58,65-68,77-92,95-96,103-132,135-144,151-164H,19-50,53-54,59-64,69-76H2,1-18H3/b79-77+,80-78+/t81-,82-,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,95-,96-,103-,104-,105-,106-,107+,108-,109-,110-,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125-,126-,127+,128+,129+,130+,131+,132+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1 3D Structure for NP0085245 (Batatin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C144H232O50 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2763.3900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2761.56114 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6S)-3-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-3-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5S,6S)-2-{[(2S,3S,4R,5R,6S)-3-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-3-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)\C=C\C8=CC=CC=C8)[C@H]7O)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]5O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C144H232O50/c1-19-25-29-31-33-35-41-47-61-73-97(145)179-118-88(14)172-138(114(162)124(118)183-101(149)79-77-93-65-55-51-56-66-93)188-121-91(17)175-143(131(185-133(165)81(7)23-5)129(121)193-135-111(159)107(155)103(151)83(9)167-135)187-117-87(13)171-136(112(160)110(117)158)191-127-108(156)104(152)84(10)169-141(127)177-95(69-53-27-21-3)71-59-45-39-37-43-49-63-75-99(147)181-123-106(154)86(12)168-137(113(123)161)194-130-122(189-139-115(163)125(184-102(150)80-78-94-67-57-52-58-68-94)119(89(15)173-139)180-98(146)74-62-48-42-36-34-32-30-26-20-2)92(18)176-144(132(130)186-134(166)82(8)24-6)190-120-90(16)174-140-116(164)126(120)182-100(148)76-64-50-44-38-40-46-60-72-96(70-54-28-22-4)178-142-128(192-140)109(157)105(153)85(11)170-142/h51-52,55-58,65-68,77-92,95-96,103-132,135-144,151-164H,19-50,53-54,59-64,69-76H2,1-18H3/b79-77+,80-78+/t81-,82-,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,95-,96-,103-,104-,105-,106-,107+,108-,109-,110-,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125-,126-,127+,128+,129+,130+,131+,132+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XYUIHIYVHFSWMV-DOGRUSPFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055034 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163192031 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
