Showing NP-Card for Karlotoxin-2 (NP0039100)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:37:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Karlotoxin-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Karlotoxin-2 is found in Karlodinium veneficum. It was first documented in 2010 (Peng, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039100 (Karlotoxin-2)
Mrv1652306202123373D
213214 0 0 0 0 999 V2000
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39146 1 0 0 0 0
40147 1 0 0 0 0
40148 1 0 0 0 0
41149 1 0 0 0 0
41150 1 0 0 0 0
42151 1 1 0 0 0
44153 1 0 0 0 0
44154 1 0 0 0 0
45155 1 0 0 0 0
45156 1 0 0 0 0
46157 1 0 0 0 0
46158 1 0 0 0 0
47159 1 1 0 0 0
49161 1 0 0 0 0
50162 1 0 0 0 0
51163 1 0 0 0 0
51164 1 0 0 0 0
52165 1 1 0 0 0
54167 1 0 0 0 0
54168 1 0 0 0 0
55169 1 0 0 0 0
53166 1 0 0 0 0
48160 1 0 0 0 0
43152 1 0 0 0 0
38144 1 0 0 0 0
33136 1 0 0 0 0
31134 1 0 0 0 0
27126 1 0 0 0 0
27127 1 0 0 0 0
27128 1 0 0 0 0
25124 1 0 0 0 0
23122 1 0 0 0 0
21120 1 0 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
14108 1 0 0 0 0
12106 1 0 0 0 0
57171 1 0 0 0 0
59173 1 0 0 0 0
76191 1 0 0 0 0
M END
3D MOL for NP0039100 (Karlotoxin-2)
RDKit 3D
213214 0 0 0 0 0 0 0 0999 V2000
3.8702 -4.0031 -7.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3634 -3.2995 -6.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 -3.3598 -4.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 -2.2376 -4.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1133 -1.7685 -3.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9884 -0.6311 -3.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5723 -2.8657 -2.0647 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0812 -2.5775 -0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7758 -1.5408 -0.0300 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9932 -1.3461 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 -0.0689 2.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1129 1.0710 1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 0.0522 3.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0760 -0.0744 2.9958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 1.3709 4.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1315 1.5387 4.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 1.4183 5.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3732 2.0009 5.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 1.8488 6.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0403 2.3440 6.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0596 3.7673 5.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 1.9892 7.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4950 2.6546 8.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 2.4338 6.9517 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4394 3.8744 6.9882 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0476 1.9404 5.6360 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.9581 0.4170 5.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9632 -0.6917 6.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.6202 -1.2795 -2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 -1.9524 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 -1.1373 -1.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3100 -1.0079 -2.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 0.2016 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 1.3748 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 2.6742 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 3.0641 0.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6106 2.1551 1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6776 3.0954 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7871 3.6040 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2348 -1.9706 0.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9964 -0.9785 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9172 -2.2553 -1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2420 -1.0125 -1.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0861 -3.1827 -2.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2518 -4.5376 -1.6051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -2.4308 -6.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5643 -1.0739 -6.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 -2.6590 -7.3498 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5303 -3.9632 -7.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 -1.5995 -7.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1039 -1.8004 -8.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1488 -0.6927 -8.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1119 -0.8137 -9.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 0.7031 -8.2505 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0516 0.8960 -9.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 0.8118 -7.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7007 0.9264 -5.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5109 0.8303 -4.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 2.2697 -5.4416 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4646 3.3331 -5.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 2.3460 -4.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0765 2.6564 -3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5020 2.7516 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 1.8635 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 2.0246 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4737 1.2093 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9922 1.3963 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2701 0.5872 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8071 0.7914 2.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1143 0.0386 3.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9515 -1.4561 3.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0484 -2.2368 4.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8706 -3.6690 4.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8894 -4.4409 5.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6607 -6.1382 5.1669 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 -0.3010 -7.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 -4.6069 -7.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 -3.9867 -8.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5313 -4.3273 -4.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -3.3376 -3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -1.3665 -5.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 -2.5694 -4.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1247 -1.4073 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5325 0.0774 -3.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 -3.7877 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 -0.6060 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1246 -2.2266 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -1.3311 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 -0.0706 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 1.1039 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6902 -0.8008 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 0.6551 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 2.2254 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4765 0.6803 5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2622 2.4397 5.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7871 1.6500 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 0.4121 5.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 2.0412 6.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 3.0605 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 1.5060 4.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 0.7918 6.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 2.4099 7.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 1.9000 5.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 4.1260 6.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9088 0.9122 7.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 3.4315 8.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 2.1154 7.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 4.1817 6.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 2.4099 4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 2.0670 4.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 2.2291 6.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4800 3.5615 5.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 0.1737 4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 0.1725 5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 -0.2313 7.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 -1.5159 6.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 0.2286 7.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1487 -1.8809 7.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7928 -0.1841 4.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6366 -1.4723 5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -2.0763 4.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3480 -3.8461 5.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 -3.6166 6.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 -4.4264 4.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1033 -1.3050 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9528 -2.7668 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 -4.1358 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -3.0045 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 -3.3981 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0820 -2.0804 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -4.8143 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3691 -4.6233 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5592 -2.7272 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6103 -4.1924 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -1.7178 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4073 -4.1824 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -3.1053 -3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 -1.6918 -3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 -0.4004 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 -0.9184 -3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 -2.1619 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2357 -2.9146 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 -1.7159 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 -0.2648 -3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 0.1734 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 1.4178 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3116 2.6119 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 3.4629 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 4.0584 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 2.4500 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 3.7535 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 2.1007 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 2.8827 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2541 -2.8879 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3074 -0.3577 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8873 -2.7211 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4320 -0.6980 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4668 -3.1597 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1969 -4.7598 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5458 -2.6303 -5.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 -0.6918 -6.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 -2.5554 -8.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 -4.6088 -7.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 -1.6701 -6.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 -1.7752 -9.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 -2.7776 -8.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 -0.8181 -7.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -0.4443 -10.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 1.4750 -8.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 1.7553 -9.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 1.6859 -7.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 0.0970 -5.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 0.2160 -5.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 2.4361 -6.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 3.0926 -5.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 2.1409 -3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 2.8917 -4.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 3.7974 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 2.4743 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 0.8128 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5286 2.1231 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 1.7047 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 3.0833 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2685 0.1489 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2497 1.5157 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2221 1.0858 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1924 2.4593 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0345 0.8899 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0466 0.4892 3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8709 0.3244 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5009 0.3573 4.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7576 -1.9020 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2522 -1.7892 5.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7076 -4.1244 3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0374 -4.0873 6.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
72 92 1 0
15 17 1 0
7 60 1 0
17 18 1 0
72 73 1 0
18 19 1 0
2 1 2 3
19 20 1 0
73 74 1 0
20 22 1 0
60 58 1 0
22 24 1 0
73 75 1 0
24 26 1 0
2 62 1 0
26 28 1 0
75 77 1 0
28 29 1 0
29 30 1 0
77 78 2 0
30 32 1 0
62 64 1 0
32 34 1 0
78 79 1 0
34 35 1 0
7 5 1 0
34 36 1 0
79 80 1 0
36 37 1 0
62 63 1 0
37 39 1 0
80 81 1 0
39 40 1 0
56 9 1 0
40 41 1 0
81 82 1 0
41 42 1 0
64 65 1 0
42 44 1 0
82 83 1 0
44 45 1 0
5 6 1 0
45 46 1 0
83 84 1 0
46 47 1 0
64 66 1 0
47 49 1 0
84 85 1 0
49 50 2 0
66 67 1 0
50 51 1 0
85 86 1 0
51 52 1 0
56 58 1 0
52 54 1 0
86 87 1 0
54 55 1 0
5 4 1 0
52 53 1 0
87 88 2 0
47 48 1 0
9 8 1 0
42 43 1 0
88 89 1 0
37 38 1 0
66 92 1 0
32 33 1 0
89 90 2 0
30 31 1 0
67 68 1 0
26 27 1 0
90 91 1 0
24 25 1 0
68 70 1 0
22 23 1 0
68 69 1 0
20 21 1 0
4 3 1 0
15 16 1 0
60 61 1 0
13 14 1 0
70 71 1 0
11 12 1 0
9 10 1 0
56 57 1 0
8 7 1 0
58 59 1 0
10 11 1 0
9102 1 6
70 72 1 0
7101 1 6
11 13 1 0
66180 1 1
3 2 1 0
72187 1 6
13 15 1 0
75 76 1 0
56170 1 1
60174 1 6
58172 1 1
5 99 1 1
6100 1 0
4 97 1 0
4 98 1 0
3 95 1 0
3 96 1 0
1 93 1 0
1 94 1 0
62176 1 1
64178 1 6
63177 1 0
65179 1 0
67181 1 0
67182 1 0
68183 1 1
70185 1 1
71186 1 0
73188 1 1
74189 1 0
75190 1 6
77192 1 0
78193 1 0
79194 1 0
79195 1 0
80196 1 0
80197 1 0
81198 1 0
81199 1 0
82200 1 0
82201 1 0
83202 1 0
83203 1 0
84204 1 0
84205 1 0
85206 1 0
85207 1 0
86208 1 0
86209 1 0
87210 1 0
88211 1 0
89212 1 0
90213 1 0
69184 1 0
61175 1 0
10103 1 0
10104 1 0
11105 1 1
13107 1 1
15109 1 6
17113 1 0
17114 1 0
18115 1 0
18116 1 0
19117 1 0
19118 1 0
20119 1 6
22121 1 1
24123 1 1
26125 1 6
28129 1 0
28130 1 0
29131 1 0
29132 1 0
30133 1 1
32135 1 6
34137 1 6
35138 1 0
35139 1 0
35140 1 0
36141 1 0
36142 1 0
37143 1 1
39145 1 0
39146 1 0
40147 1 0
40148 1 0
41149 1 0
41150 1 0
42151 1 1
44153 1 0
44154 1 0
45155 1 0
45156 1 0
46157 1 0
46158 1 0
47159 1 1
49161 1 0
50162 1 0
51163 1 0
51164 1 0
52165 1 1
54167 1 0
54168 1 0
55169 1 0
53166 1 0
48160 1 0
43152 1 0
38144 1 0
33136 1 0
31134 1 0
27126 1 0
27127 1 0
27128 1 0
25124 1 0
23122 1 0
21120 1 0
16110 1 0
16111 1 0
16112 1 0
14108 1 0
12106 1 0
57171 1 0
59173 1 0
76191 1 0
M END
3D SDF for NP0039100 (Karlotoxin-2)
Mrv1652306202123373D
213214 0 0 0 0 999 V2000
3.8702 -4.0031 -7.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3634 -3.2995 -6.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 -3.3598 -4.7449 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0483 -2.2376 -4.5205 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1133 -1.7685 -3.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9884 -0.6311 -3.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5723 -2.8657 -2.0647 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0812 -2.5775 -0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7758 -1.5408 -0.0300 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9932 -1.3461 1.2806 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0039100
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]1([H])O[C@@]([H])([C@@]([H])(O[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])Cl)[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C67H121ClO24/c1-39(21-17-29-47(74)59(84)57(82)40(2)30-32-49(76)56(81)42(4)35-45(72)26-19-24-43(70)22-18-23-44(71)25-20-27-46(73)38-69)55(80)51(78)36-54-63(88)64(89)65(90)66(91-54)50(77)33-31-41(3)58(83)62(87)53-37-52(79)61(86)67(92-53)60(85)48(75)28-15-13-11-9-7-5-6-8-10-12-14-16-34-68/h12,14-16,20,25,28,34,39-40,42-67,69-90H,3,5-11,13,17-19,21-24,26-27,29-33,35-38H2,1-2,4H3/b14-12+,25-20+,28-15+,34-16+/t39-,40-,42+,43+,44-,45-,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-,60+,61+,62+,63+,64+,65-,66+,67-/m1/s1
> <INCHI_KEY>
KXZUDPZWHWYFBO-WXKFXQGBSA-N
> <FORMULA>
C67H121ClO24
> <MOLECULAR_WEIGHT>
1346.13
> <EXACT_MASS>
1344.7936325
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
147.07948767529618
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4E,6R,10R,14R,16S,17R,18S,21R,22S,23R,24S,28R,29R,30R)-31-[(2S,3R,4S,5R,6S)-6-[(1S,5R,6R)-6-[(2S,4S,5S,6S)-6-[(1S,2R,3E,13E,15E)-16-chloro-1,2-dihydroxyhexadeca-3,13,15-trien-1-yl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-0.03677342633333569
> <ALOGPS_LOGS>
-4.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.669929184332698
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.252464485170837
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4296039241556002
> <JCHEM_POLAR_SURFACE_AREA>
463.52000000000015
> <JCHEM_REFRACTIVITY>
348.7703999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4E,6R,10R,14R,16S,17R,18S,21R,22S,23R,24S,28R,29R,30R)-31-[(2S,3R,4S,5R,6S)-6-[(1S,5R,6R)-6-[(2S,4S,5S,6S)-6-[(1S,2R,3E,13E,15E)-16-chloro-1,2-dihydroxyhexadeca-3,13,15-trien-1-yl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039100 (Karlotoxin-2)
RDKit 3D
213214 0 0 0 0 0 0 0 0999 V2000
3.8702 -4.0031 -7.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3634 -3.2995 -6.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1133 -1.7685 -3.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.7758 -1.5408 -0.0300 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9932 -1.3461 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 -0.0689 2.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1129 1.0710 1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 0.0522 3.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0760 -0.0744 2.9958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 1.3709 4.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1315 1.5387 4.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 1.4183 5.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3732 2.0009 5.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 1.8488 6.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0403 2.3440 6.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3100 -1.0079 -2.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2596 1.3748 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 2.6742 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 3.0641 0.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6106 2.1551 1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6776 3.0954 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7871 3.6040 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2348 -1.9706 0.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.2420 -1.0125 -1.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0861 -3.1827 -2.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1144 -2.4308 -6.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5643 -1.0739 -6.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 -2.6590 -7.3498 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1488 -0.6927 -8.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1119 -0.8137 -9.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 0.7031 -8.2505 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.3208 0.8118 -7.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5109 0.8303 -4.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1143 0.0386 3.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0484 -2.2368 4.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8706 -3.6690 4.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6607 -6.1382 5.1669 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 -0.3010 -7.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 -4.6069 -7.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 -3.9867 -8.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5313 -4.3273 -4.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -3.3376 -3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -1.3665 -5.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 -2.5694 -4.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1247 -1.4073 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5325 0.0774 -3.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 -3.7877 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 -0.6060 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1246 -2.2266 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -1.3311 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 -0.0706 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 1.1039 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6902 -0.8008 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 0.6551 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 2.2254 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4765 0.6803 5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2622 2.4397 5.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7871 1.6500 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 0.4121 5.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 2.0412 6.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 3.0605 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 1.5060 4.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 0.7918 6.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 2.4099 7.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4773 4.1260 6.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
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72 92 1 0
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2 1 2 3
19 20 1 0
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59173 1 0
76191 1 0
M END
PDB for NP0039100 (Karlotoxin-2)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.870 -4.003 -7.139 0.00 0.00 C+0 HETATM 2 C UNK 0 3.363 -3.300 -6.111 0.00 0.00 C+0 HETATM 3 C UNK 0 4.028 -3.360 -4.745 0.00 0.00 C+0 HETATM 4 C UNK 0 5.048 -2.238 -4.521 0.00 0.00 C+0 HETATM 5 C UNK 0 5.113 -1.769 -3.060 0.00 0.00 C+0 HETATM 6 O UNK 0 5.988 -0.631 -3.015 0.00 0.00 O+0 HETATM 7 C UNK 0 5.572 -2.866 -2.065 0.00 0.00 C+0 HETATM 8 O UNK 0 5.081 -2.578 -0.741 0.00 0.00 O+0 HETATM 9 C UNK 0 5.776 -1.541 -0.030 0.00 0.00 C+0 HETATM 10 C UNK 0 4.993 -1.346 1.281 0.00 0.00 C+0 HETATM 11 C UNK 0 5.327 -0.069 2.065 0.00 0.00 C+0 HETATM 12 O UNK 0 5.113 1.071 1.222 0.00 0.00 O+0 HETATM 13 C UNK 0 4.460 0.052 3.350 0.00 0.00 C+0 HETATM 14 O UNK 0 3.076 -0.074 2.996 0.00 0.00 O+0 HETATM 15 C UNK 0 4.666 1.371 4.150 0.00 0.00 C+0 HETATM 16 C UNK 0 6.131 1.539 4.569 0.00 0.00 C+0 HETATM 17 C UNK 0 3.768 1.418 5.413 0.00 0.00 C+0 HETATM 18 C UNK 0 2.373 2.001 5.150 0.00 0.00 C+0 HETATM 19 C UNK 0 1.465 1.849 6.375 0.00 0.00 C+0 HETATM 20 C UNK 0 0.040 2.344 6.081 0.00 0.00 C+0 HETATM 21 O UNK 0 0.060 3.767 5.896 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.944 1.989 7.217 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.495 2.655 8.416 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.406 2.434 6.952 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.439 3.874 6.988 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.048 1.940 5.636 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.481 2.470 5.496 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.958 0.417 5.403 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.451 -0.524 6.509 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.963 -0.692 6.668 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.195 -1.673 7.689 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.756 -1.073 5.395 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.106 -1.335 5.818 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.212 -2.264 4.559 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.314 -3.610 5.284 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.958 -2.330 3.200 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.210 -3.107 2.103 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.956 -2.465 1.904 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.029 -3.097 0.800 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.508 -4.062 -0.273 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.842 -3.392 -1.485 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.554 -2.620 -1.175 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.723 -3.443 -0.358 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.826 -2.211 -2.463 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.620 -1.280 -2.258 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.417 -1.952 -1.583 0.00 0.00 C+0 HETATM 47 C UNK 0 0.885 -1.137 -1.631 0.00 0.00 C+0 HETATM 48 O UNK 0 1.310 -1.008 -2.983 0.00 0.00 O+0 HETATM 49 C UNK 0 0.781 0.202 -0.945 0.00 0.00 C+0 HETATM 50 C UNK 0 1.260 1.375 -1.393 0.00 0.00 C+0 HETATM 51 C UNK 0 1.147 2.674 -0.639 0.00 0.00 C+0 HETATM 52 C UNK 0 2.424 3.064 0.125 0.00 0.00 C+0 HETATM 53 O UNK 0 2.611 2.155 1.233 0.00 0.00 O+0 HETATM 54 C UNK 0 3.678 3.095 -0.759 0.00 0.00 C+0 HETATM 55 O UNK 0 4.787 3.604 -0.020 0.00 0.00 O+0 HETATM 56 C UNK 0 7.235 -1.971 0.181 0.00 0.00 C+0 HETATM 57 O UNK 0 7.996 -0.979 0.873 0.00 0.00 O+0 HETATM 58 C UNK 0 7.917 -2.255 -1.167 0.00 0.00 C+0 HETATM 59 O UNK 0 8.242 -1.012 -1.810 0.00 0.00 O+0 HETATM 60 C UNK 0 7.086 -3.183 -2.067 0.00 0.00 C+0 HETATM 61 O UNK 0 7.252 -4.538 -1.605 0.00 0.00 O+0 HETATM 62 C UNK 0 2.114 -2.431 -6.166 0.00 0.00 C+0 HETATM 63 O UNK 0 2.564 -1.074 -6.089 0.00 0.00 O+0 HETATM 64 C UNK 0 1.115 -2.659 -7.350 0.00 0.00 C+0 HETATM 65 O UNK 0 0.530 -3.963 -7.276 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.012 -1.599 -7.293 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.104 -1.800 -8.340 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.149 -0.693 -8.195 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.112 -0.814 -9.242 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.507 0.703 -8.251 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.052 0.896 -9.607 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.321 0.812 -7.275 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.701 0.926 -5.776 0.00 0.00 C+0 HETATM 74 O UNK 0 0.511 0.830 -4.981 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.390 2.270 -5.442 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.465 3.333 -5.660 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.831 2.346 -4.006 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.076 2.656 -3.613 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.502 2.752 -2.175 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.716 1.863 -1.898 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.204 2.025 -0.458 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.474 1.209 -0.212 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.992 1.396 1.214 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.270 0.587 1.447 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.807 0.791 2.867 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.114 0.039 3.139 0.00 0.00 C+0 HETATM 87 C UNK 0 -9.951 -1.456 3.111 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.048 -2.237 4.197 0.00 0.00 C+0 HETATM 89 C UNK 0 -9.871 -3.669 4.147 0.00 0.00 C+0 HETATM 90 C UNK 0 -9.889 -4.441 5.237 0.00 0.00 C+0 HETATM 91 Cl UNK 0 -9.661 -6.138 5.167 0.00 0.00 Cl+0 HETATM 92 O UNK 0 0.582 -0.301 -7.471 0.00 0.00 O+0 HETATM 93 H UNK 0 4.766 -4.607 -7.016 0.00 0.00 H+0 HETATM 94 H UNK 0 3.442 -3.987 -8.136 0.00 0.00 H+0 HETATM 95 H UNK 0 4.531 -4.327 -4.618 0.00 0.00 H+0 HETATM 96 H UNK 0 3.248 -3.338 -3.973 0.00 0.00 H+0 HETATM 97 H UNK 0 4.828 -1.367 -5.148 0.00 0.00 H+0 HETATM 98 H UNK 0 6.039 -2.569 -4.856 0.00 0.00 H+0 HETATM 99 H UNK 0 4.125 -1.407 -2.751 0.00 0.00 H+0 HETATM 100 H UNK 0 5.532 0.077 -3.512 0.00 0.00 H+0 HETATM 101 H UNK 0 5.041 -3.788 -2.325 0.00 0.00 H+0 HETATM 102 H UNK 0 5.719 -0.606 -0.595 0.00 0.00 H+0 HETATM 103 H UNK 0 5.125 -2.227 1.923 0.00 0.00 H+0 HETATM 104 H UNK 0 3.928 -1.331 1.013 0.00 0.00 H+0 HETATM 105 H UNK 0 6.380 -0.071 2.352 0.00 0.00 H+0 HETATM 106 H UNK 0 4.151 1.104 1.038 0.00 0.00 H+0 HETATM 107 H UNK 0 4.690 -0.801 4.000 0.00 0.00 H+0 HETATM 108 H UNK 0 2.869 0.655 2.382 0.00 0.00 H+0 HETATM 109 H UNK 0 4.399 2.225 3.515 0.00 0.00 H+0 HETATM 110 H UNK 0 6.476 0.680 5.155 0.00 0.00 H+0 HETATM 111 H UNK 0 6.262 2.440 5.179 0.00 0.00 H+0 HETATM 112 H UNK 0 6.787 1.650 3.701 0.00 0.00 H+0 HETATM 113 H UNK 0 3.683 0.412 5.842 0.00 0.00 H+0 HETATM 114 H UNK 0 4.239 2.041 6.184 0.00 0.00 H+0 HETATM 115 H UNK 0 2.470 3.061 4.884 0.00 0.00 H+0 HETATM 116 H UNK 0 1.895 1.506 4.302 0.00 0.00 H+0 HETATM 117 H UNK 0 1.428 0.792 6.665 0.00 0.00 H+0 HETATM 118 H UNK 0 1.902 2.410 7.210 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.301 1.900 5.141 0.00 0.00 H+0 HETATM 120 H UNK 0 0.477 4.126 6.705 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.909 0.912 7.410 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.082 3.432 8.525 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.020 2.115 7.803 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.807 4.182 6.303 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.503 2.410 4.805 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.965 2.067 4.601 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.094 2.229 6.367 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.480 3.562 5.395 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.449 0.174 4.454 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.901 0.173 5.236 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.027 -0.231 7.477 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.017 -1.516 6.325 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.392 0.229 7.075 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.149 -1.881 7.612 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.793 -0.184 4.756 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.637 -1.472 5.014 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.153 -2.076 4.352 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.348 -3.846 5.555 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.710 -3.617 6.195 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.940 -4.426 4.658 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.103 -1.305 2.837 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.953 -2.767 3.343 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.027 -4.136 2.428 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.433 -3.005 1.273 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.056 -3.398 1.041 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.082 -2.080 0.396 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.841 -4.814 0.164 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.369 -4.623 -0.660 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.559 -2.727 -1.981 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.610 -4.192 -2.200 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.798 -1.718 -0.604 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.407 -4.182 -0.910 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.489 -3.105 -3.002 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.538 -1.692 -3.118 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.932 -0.400 -1.682 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.320 -0.918 -3.247 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.653 -2.162 -0.535 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.236 -2.915 -2.079 0.00 0.00 H+0 HETATM 159 H UNK 0 1.659 -1.716 -1.113 0.00 0.00 H+0 HETATM 160 H UNK 0 0.817 -0.265 -3.381 0.00 0.00 H+0 HETATM 161 H UNK 0 0.303 0.173 0.034 0.00 0.00 H+0 HETATM 162 H UNK 0 1.782 1.418 -2.347 0.00 0.00 H+0 HETATM 163 H UNK 0 0.312 2.612 0.070 0.00 0.00 H+0 HETATM 164 H UNK 0 0.893 3.463 -1.357 0.00 0.00 H+0 HETATM 165 H UNK 0 2.290 4.058 0.569 0.00 0.00 H+0 HETATM 166 H UNK 0 1.958 2.450 1.900 0.00 0.00 H+0 HETATM 167 H UNK 0 3.524 3.753 -1.620 0.00 0.00 H+0 HETATM 168 H UNK 0 3.952 2.101 -1.124 0.00 0.00 H+0 HETATM 169 H UNK 0 5.074 2.883 0.582 0.00 0.00 H+0 HETATM 170 H UNK 0 7.254 -2.888 0.781 0.00 0.00 H+0 HETATM 171 H UNK 0 8.307 -0.358 0.181 0.00 0.00 H+0 HETATM 172 H UNK 0 8.887 -2.721 -0.955 0.00 0.00 H+0 HETATM 173 H UNK 0 7.432 -0.698 -2.272 0.00 0.00 H+0 HETATM 174 H UNK 0 7.467 -3.160 -3.094 0.00 0.00 H+0 HETATM 175 H UNK 0 8.197 -4.760 -1.679 0.00 0.00 H+0 HETATM 176 H UNK 0 1.546 -2.630 -5.248 0.00 0.00 H+0 HETATM 177 H UNK 0 2.460 -0.692 -6.983 0.00 0.00 H+0 HETATM 178 H UNK 0 1.639 -2.555 -8.308 0.00 0.00 H+0 HETATM 179 H UNK 0 1.256 -4.609 -7.202 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.468 -1.670 -6.298 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.676 -1.775 -9.350 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.589 -2.778 -8.234 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.683 -0.818 -7.247 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.673 -0.444 -10.036 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.262 1.475 -8.079 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.594 1.755 -9.647 0.00 0.00 H+0 HETATM 187 H UNK 0 0.283 1.686 -7.547 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.345 0.097 -5.469 0.00 0.00 H+0 HETATM 189 H UNK 0 1.121 0.216 -5.452 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.246 2.436 -6.102 0.00 0.00 H+0 HETATM 191 H UNK 0 0.330 3.093 -5.144 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.071 2.141 -3.254 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.835 2.892 -4.358 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.753 3.797 -1.962 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.680 2.474 -1.504 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.461 0.813 -2.086 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.529 2.123 -2.589 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.418 1.705 0.236 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.406 3.083 -0.254 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.269 0.149 -0.397 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.250 1.516 -0.924 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.222 1.086 1.931 0.00 0.00 H+0 HETATM 203 H UNK 0 -7.192 2.459 1.396 0.00 0.00 H+0 HETATM 204 H UNK 0 -9.034 0.890 0.722 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.058 -0.473 1.271 0.00 0.00 H+0 HETATM 206 H UNK 0 -8.989 1.861 3.028 0.00 0.00 H+0 HETATM 207 H UNK 0 -8.047 0.489 3.597 0.00 0.00 H+0 HETATM 208 H UNK 0 -10.871 0.324 2.398 0.00 0.00 H+0 HETATM 209 H UNK 0 -10.501 0.357 4.115 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.758 -1.902 2.137 0.00 0.00 H+0 HETATM 211 H UNK 0 -10.252 -1.789 5.170 0.00 0.00 H+0 HETATM 212 H UNK 0 -9.708 -4.124 3.172 0.00 0.00 H+0 HETATM 213 H UNK 0 -10.037 -4.087 6.249 0.00 0.00 H+0 CONECT 1 2 93 94 CONECT 2 1 62 3 CONECT 3 4 2 95 96 CONECT 4 5 3 97 98 CONECT 5 7 6 4 99 CONECT 6 5 100 CONECT 7 60 5 8 101 CONECT 8 9 7 CONECT 9 56 8 10 102 CONECT 10 9 11 103 104 CONECT 11 12 10 13 105 CONECT 12 11 106 CONECT 13 14 11 15 107 CONECT 14 13 108 CONECT 15 17 16 13 109 CONECT 16 15 110 111 112 CONECT 17 15 18 113 114 CONECT 18 17 19 115 116 CONECT 19 18 20 117 118 CONECT 20 19 22 21 119 CONECT 21 20 120 CONECT 22 20 24 23 121 CONECT 23 22 122 CONECT 24 22 26 25 123 CONECT 25 24 124 CONECT 26 24 28 27 125 CONECT 27 26 126 127 128 CONECT 28 26 29 129 130 CONECT 29 28 30 131 132 CONECT 30 29 32 31 133 CONECT 31 30 134 CONECT 32 30 34 33 135 CONECT 33 32 136 CONECT 34 32 35 36 137 CONECT 35 34 138 139 140 CONECT 36 34 37 141 142 CONECT 37 36 39 38 143 CONECT 38 37 144 CONECT 39 37 40 145 146 CONECT 40 39 41 147 148 CONECT 41 40 42 149 150 CONECT 42 41 44 43 151 CONECT 43 42 152 CONECT 44 42 45 153 154 CONECT 45 44 46 155 156 CONECT 46 45 47 157 158 CONECT 47 46 49 48 159 CONECT 48 47 160 CONECT 49 47 50 161 CONECT 50 49 51 162 CONECT 51 50 52 163 164 CONECT 52 51 54 53 165 CONECT 53 52 166 CONECT 54 52 55 167 168 CONECT 55 54 169 CONECT 56 9 58 57 170 CONECT 57 56 171 CONECT 58 60 56 59 172 CONECT 59 58 173 CONECT 60 7 58 61 174 CONECT 61 60 175 CONECT 62 2 64 63 176 CONECT 63 62 177 CONECT 64 62 65 66 178 CONECT 65 64 179 CONECT 66 64 67 92 180 CONECT 67 66 68 181 182 CONECT 68 67 70 69 183 CONECT 69 68 184 CONECT 70 68 71 72 185 CONECT 71 70 186 CONECT 72 92 73 70 187 CONECT 73 72 74 75 188 CONECT 74 73 189 CONECT 75 73 77 76 190 CONECT 76 75 191 CONECT 77 75 78 192 CONECT 78 77 79 193 CONECT 79 78 80 194 195 CONECT 80 79 81 196 197 CONECT 81 80 82 198 199 CONECT 82 81 83 200 201 CONECT 83 82 84 202 203 CONECT 84 83 85 204 205 CONECT 85 84 86 206 207 CONECT 86 85 87 208 209 CONECT 87 86 88 210 CONECT 88 87 89 211 CONECT 89 88 90 212 CONECT 90 89 91 213 CONECT 91 90 CONECT 92 72 66 CONECT 93 1 CONECT 94 1 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 6 CONECT 101 7 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 12 CONECT 107 13 CONECT 108 14 CONECT 109 15 CONECT 110 16 CONECT 111 16 CONECT 112 16 CONECT 113 17 CONECT 114 17 CONECT 115 18 CONECT 116 18 CONECT 117 19 CONECT 118 19 CONECT 119 20 CONECT 120 21 CONECT 121 22 CONECT 122 23 CONECT 123 24 CONECT 124 25 CONECT 125 26 CONECT 126 27 CONECT 127 27 CONECT 128 27 CONECT 129 28 CONECT 130 28 CONECT 131 29 CONECT 132 29 CONECT 133 30 CONECT 134 31 CONECT 135 32 CONECT 136 33 CONECT 137 34 CONECT 138 35 CONECT 139 35 CONECT 140 35 CONECT 141 36 CONECT 142 36 CONECT 143 37 CONECT 144 38 CONECT 145 39 CONECT 146 39 CONECT 147 40 CONECT 148 40 CONECT 149 41 CONECT 150 41 CONECT 151 42 CONECT 152 43 CONECT 153 44 CONECT 154 44 CONECT 155 45 CONECT 156 45 CONECT 157 46 CONECT 158 46 CONECT 159 47 CONECT 160 48 CONECT 161 49 CONECT 162 50 CONECT 163 51 CONECT 164 51 CONECT 165 52 CONECT 166 53 CONECT 167 54 CONECT 168 54 CONECT 169 55 CONECT 170 56 CONECT 171 57 CONECT 172 58 CONECT 173 59 CONECT 174 60 CONECT 175 61 CONECT 176 62 CONECT 177 63 CONECT 178 64 CONECT 179 65 CONECT 180 66 CONECT 181 67 CONECT 182 67 CONECT 183 68 CONECT 184 69 CONECT 185 70 CONECT 186 71 CONECT 187 72 CONECT 188 73 CONECT 189 74 CONECT 190 75 CONECT 191 76 CONECT 192 77 CONECT 193 78 CONECT 194 79 CONECT 195 79 CONECT 196 80 CONECT 197 80 CONECT 198 81 CONECT 199 81 CONECT 200 82 CONECT 201 82 CONECT 202 83 CONECT 203 83 CONECT 204 84 CONECT 205 84 CONECT 206 85 CONECT 207 85 CONECT 208 86 CONECT 209 86 CONECT 210 87 CONECT 211 88 CONECT 212 89 CONECT 213 90 MASTER 0 0 0 0 0 0 0 0 213 0 428 0 END SMILES for NP0039100 (Karlotoxin-2)[H]OC([H])([H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]1([H])O[C@@]([H])([C@@]([H])(O[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])Cl)[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0039100 (Karlotoxin-2)InChI=1S/C67H121ClO24/c1-39(21-17-29-47(74)59(84)57(82)40(2)30-32-49(76)56(81)42(4)35-45(72)26-19-24-43(70)22-18-23-44(71)25-20-27-46(73)38-69)55(80)51(78)36-54-63(88)64(89)65(90)66(91-54)50(77)33-31-41(3)58(83)62(87)53-37-52(79)61(86)67(92-53)60(85)48(75)28-15-13-11-9-7-5-6-8-10-12-14-16-34-68/h12,14-16,20,25,28,34,39-40,42-67,69-90H,3,5-11,13,17-19,21-24,26-27,29-33,35-38H2,1-2,4H3/b14-12+,25-20+,28-15+,34-16+/t39-,40-,42+,43+,44-,45-,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-,60+,61+,62+,63+,64+,65-,66+,67-/m1/s1 3D Structure for NP0039100 (Karlotoxin-2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H121ClO24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1346.1300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1344.79363 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4E,6R,10R,14R,16S,17R,18S,21R,22S,23R,24S,28R,29R,30R)-31-[(2S,3R,4S,5R,6S)-6-[(1S,5R,6R)-6-[(2S,4S,5S,6S)-6-[(1S,2R,3E,13E,15E)-16-chloro-1,2-dihydroxyhexadeca-3,13,15-trien-1-yl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4E,6R,10R,14R,16S,17R,18S,21R,22S,23R,24S,28R,29R,30R)-31-[(2S,3R,4S,5R,6S)-6-[(1S,5R,6R)-6-[(2S,4S,5S,6S)-6-[(1S,2R,3E,13E,15E)-16-chloro-1,2-dihydroxyhexadeca-3,13,15-trien-1-yl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]1([H])O[C@@]([H])([C@@]([H])(O[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])Cl)[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H121ClO24/c1-39(21-17-29-47(74)59(84)57(82)40(2)30-32-49(76)56(81)42(4)35-45(72)26-19-24-43(70)22-18-23-44(71)25-20-27-46(73)38-69)55(80)51(78)36-54-63(88)64(89)65(90)66(91-54)50(77)33-31-41(3)58(83)62(87)53-37-52(79)61(86)67(92-53)60(85)48(75)28-15-13-11-9-7-5-6-8-10-12-14-16-34-68/h12,14-16,20,25,28,34,39-40,42-67,69-90H,3,5-11,13,17-19,21-24,26-27,29-33,35-38H2,1-2,4H3/b14-12+,25-20+,28-15+,34-16+/t39-,40-,42+,43+,44-,45-,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-,60+,61+,62+,63+,64+,65-,66+,67-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KXZUDPZWHWYFBO-WXKFXQGBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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