Showing NP-Card for amphezonol A (NP0030074)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:31:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030074 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | amphezonol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | amphezonol A is found in Amphidinium sp. It was first documented in 2006 (Kubota, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030074 (amphezonol A)
Mrv1652306192123313D
200202 0 0 0 0 999 V2000
9.3328 1.9608 -3.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5387 1.6189 -4.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8884 0.2704 -4.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3428 0.2732 -4.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8406 0.8060 -2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7275 1.0273 -5.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1956 1.0163 -5.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5903 -0.3881 -5.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0823 -0.3378 -5.7680 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4773 -1.7122 -5.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -2.2663 -6.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 -3.6537 -6.6533 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7193 -4.3458 -7.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -3.6418 -6.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9189 -5.0619 -6.7429 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4473 -5.0957 -6.8364 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2003 -4.5065 -5.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9068 -5.2297 -4.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7986 -4.7024 -3.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5329 -5.4109 -1.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4277 -4.8998 -0.7258 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9960 -3.5166 -0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7322 -3.1338 0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5117 -3.5082 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6803 -4.0560 -1.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 -4.2341 -0.6987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4599 -2.9530 -0.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8821 -3.2919 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 -1.9185 -1.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5144 -0.7296 -1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8754 -1.1524 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 0.3964 -2.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4049 1.4565 -2.2163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9343 2.5005 -3.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 2.0920 -0.8696 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6276 2.7149 -0.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 3.1316 -1.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4416 4.2889 -1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5264 3.6695 0.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5032 4.4171 0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 2.5901 1.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7354 1.5645 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 3.1411 2.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3049 3.6184 1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 4.2878 3.0949 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9343 4.7053 3.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 3.8897 4.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0798 2.6905 4.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 5.0068 5.1714 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6083 5.2432 5.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 4.6969 6.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8253 5.9456 6.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 3.7366 7.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6318 4.3192 8.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 3.4482 8.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1675 2.8684 7.6510 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7110 2.4671 8.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 1.6643 6.7214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9691 0.4246 7.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0264 -0.1377 8.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -0.6751 6.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3085 -1.2763 5.5586 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7454 -2.5368 4.8035 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6513 -2.2109 3.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8687 -3.3928 2.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 -1.1591 2.7365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5886 0.0600 3.5491 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1674 1.0894 2.6864 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6395 0.7281 2.4059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3775 0.8825 3.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2448 1.6553 1.3277 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6883 1.4189 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 0.3891 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 2.5118 0.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8605 2.5350 -1.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1877 3.8375 -1.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5782 1.4950 -2.3265 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0981 0.0649 -2.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5393 -0.5569 -3.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8627 -1.0777 -3.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 0.6084 -4.4920 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4126 0.5253 -5.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9973 0.4868 -4.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 1.8170 -3.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 -0.3266 4.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 -5.3506 -1.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7849 2.9470 -3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5528 1.2707 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 2.3449 -4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2096 -0.1575 -5.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2657 -0.4119 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0397 -0.7794 -4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9927 1.8865 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 0.6044 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3606 0.3182 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1294 0.6005 -6.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 2.0766 -5.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 1.5770 -4.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 1.5616 -6.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7757 -0.9013 -4.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 -0.9762 -6.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 0.1217 -6.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 0.2968 -5.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -2.2679 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 -1.7044 -7.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 -4.1900 -5.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 -4.2743 -7.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -3.1247 -7.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7343 -3.0819 -5.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -5.6158 -5.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -5.6010 -7.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 -4.5637 -7.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 -6.1388 -6.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2748 -4.5723 -5.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 -3.4394 -5.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 -5.0889 -4.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 -6.3064 -4.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 -3.6257 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8526 -4.8359 -3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 -6.4750 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 -4.8930 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3618 -5.5900 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 -2.7716 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 -3.1834 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -2.4900 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3526 -4.1184 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 -3.3883 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 -4.9641 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -4.7177 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 -2.5003 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 -3.8392 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -1.5541 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -2.4121 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 -0.3523 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 -2.0412 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2142 -0.0377 -3.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 0.8700 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 1.0195 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 2.8901 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 1.3109 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 3.4021 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 2.7014 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 3.9400 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 4.3940 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 5.0992 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 2.1257 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 0.8115 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 2.3142 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 2.9546 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 5.1657 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 4.7167 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 3.6602 3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 2.9473 5.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 5.9438 4.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 5.3560 5.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 4.3223 5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 6.1720 7.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 2.7893 6.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 4.6721 7.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 2.7816 9.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 4.3642 8.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 3.6512 7.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 3.2747 9.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 1.4039 6.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 1.9599 5.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 0.7135 7.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 0.6210 8.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 -1.4888 7.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -0.2720 5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 -1.5701 6.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -3.2553 5.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 -3.0472 4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -1.8620 3.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 -3.1999 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 -1.6085 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -0.8791 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 0.5553 3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1539 2.0444 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 1.2376 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7229 -0.3141 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 0.3637 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 2.6864 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 1.5900 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 0.2928 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0790 -0.3817 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0422 3.4803 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 2.4753 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 2.4379 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 3.7369 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 1.5674 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 0.0441 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 -0.4364 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9079 -1.3983 -3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 -0.3311 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4773 0.6938 -5.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 1.4046 -6.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 -0.3589 -6.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 1.3574 -4.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 -0.4192 -4.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2724 0.4890 -5.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
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61 59 1 0 0 0 0
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2 1 2 3 0 0 0
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80194 1 0 0 0 0
70181 1 0 0 0 0
M END
3D MOL for NP0030074 (amphezonol A)
RDKit 3D
200202 0 0 0 0 0 0 0 0999 V2000
9.3328 1.9608 -3.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5387 1.6189 -4.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8884 0.2704 -4.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1010 2.5901 1.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7354 1.5645 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 3.1411 2.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3049 3.6184 1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6569 3.8897 4.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.6083 5.2432 5.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 4.6969 6.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8253 5.9456 6.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 3.7366 7.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6318 4.3192 8.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 3.4482 8.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 2.8684 7.6510 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7110 2.4671 8.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 1.6643 6.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 0.4246 7.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0264 -0.1377 8.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -0.6751 6.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 -1.2763 5.5586 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.7849 2.9470 -3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5528 1.2707 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 2.3449 -4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2096 -0.1575 -5.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2657 -0.4119 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0397 -0.7794 -4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9927 1.8865 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3606 0.3182 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2921 1.0195 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9394 3.4021 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0307 3.9400 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 4.3940 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 5.0992 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 2.1257 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 0.8115 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 2.3142 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 2.9546 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 5.1657 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 4.7167 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 3.6602 3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 2.9473 5.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 5.9438 4.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 5.3560 5.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 4.3223 5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 6.1720 7.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 2.7893 6.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 4.6721 7.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 2.7816 9.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 4.3642 8.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9998 1.9599 5.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 0.7135 7.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 0.6210 8.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 -1.4888 7.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -0.2720 5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 -1.5701 6.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -3.2553 5.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 -3.0472 4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -1.8620 3.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 -3.1999 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 -1.6085 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -0.8791 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 0.5553 3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
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69 68 1 0
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81 82 1 0
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15 14 1 0
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14 12 1 0
58 56 1 0
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53 54 1 0
11 10 2 0
75 74 1 0
10 9 1 0
51 52 1 0
9 8 1 0
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8 7 1 0
56 57 1 0
7 6 1 0
84 81 1 0
6 4 1 0
59 60 1 0
4 3 1 0
55 53 1 0
3 2 1 0
49 50 1 0
2 1 2 3
74 72 1 0
4 5 1 0
45 43 1 0
12 13 1 0
53 51 1 0
33 34 1 0
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35 36 1 0
81 79 1 0
37 38 1 0
41 39 1 0
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41 42 1 0
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72 73 2 3
35 33 1 0
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47 45 1 0
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71 69 1 0
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67 68 1 0
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29 27 1 0
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23124 1 0
80194 1 0
70181 1 0
M END
3D SDF for NP0030074 (amphezonol A)
Mrv1652306192123313D
200202 0 0 0 0 999 V2000
9.3328 1.9608 -3.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5387 1.6189 -4.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8884 0.2704 -4.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3428 0.2732 -4.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8406 0.8060 -2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7275 1.0273 -5.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1956 1.0163 -5.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5903 -0.3881 -5.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0823 -0.3378 -5.7680 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4773 -1.7122 -5.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -2.2663 -6.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 -3.6537 -6.6533 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7193 -4.3458 -7.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -3.6418 -6.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9189 -5.0619 -6.7429 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4473 -5.0957 -6.8364 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2003 -4.5065 -5.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9068 -5.2297 -4.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7986 -4.7024 -3.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5329 -5.4109 -1.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4277 -4.8998 -0.7258 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9960 -3.5166 -0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7322 -3.1338 0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5117 -3.5082 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6803 -4.0560 -1.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 -4.2341 -0.6987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4599 -2.9530 -0.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8821 -3.2919 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 -1.9185 -1.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5144 -0.7296 -1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8754 -1.1524 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 0.3964 -2.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4049 1.4565 -2.2163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9343 2.5005 -3.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 2.0920 -0.8696 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6276 2.7149 -0.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 3.1316 -1.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4416 4.2889 -1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5264 3.6695 0.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5032 4.4171 0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 2.5901 1.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7354 1.5645 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 3.1411 2.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3049 3.6184 1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 4.2878 3.0949 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9343 4.7053 3.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 3.8897 4.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0798 2.6905 4.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 5.0068 5.1714 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6083 5.2432 5.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 4.6969 6.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8253 5.9456 6.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 3.7366 7.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6318 4.3192 8.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 3.4482 8.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1675 2.8684 7.6510 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7110 2.4671 8.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 1.6643 6.7214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9691 0.4246 7.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0264 -0.1377 8.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -0.6751 6.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3085 -1.2763 5.5586 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7454 -2.5368 4.8035 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6513 -2.2109 3.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8687 -3.3928 2.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 -1.1591 2.7365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5886 0.0600 3.5491 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1674 1.0894 2.6864 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6395 0.7281 2.4059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3775 0.8825 3.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2448 1.6553 1.3277 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6883 1.4189 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 0.3891 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 2.5118 0.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8605 2.5350 -1.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1877 3.8375 -1.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5782 1.4950 -2.3265 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0981 0.0649 -2.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5393 -0.5569 -3.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8627 -1.0777 -3.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 0.6084 -4.4920 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4126 0.5253 -5.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9973 0.4868 -4.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 1.8170 -3.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 -0.3266 4.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 -5.3506 -1.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7849 2.9470 -3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5528 1.2707 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 2.3449 -4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2096 -0.1575 -5.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2657 -0.4119 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0397 -0.7794 -4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9927 1.8865 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 0.6044 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3606 0.3182 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1294 0.6005 -6.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 2.0766 -5.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 1.5770 -4.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 1.5616 -6.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7757 -0.9013 -4.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 -0.9762 -6.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 0.1217 -6.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 0.2968 -5.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -2.2679 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 -1.7044 -7.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 -4.1900 -5.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 -4.2743 -7.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -3.1247 -7.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7343 -3.0819 -5.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -5.6158 -5.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -5.6010 -7.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 -4.5637 -7.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 -6.1388 -6.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2748 -4.5723 -5.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 -3.4394 -5.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 -5.0889 -4.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 -6.3064 -4.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 -3.6257 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8526 -4.8359 -3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 -6.4750 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 -4.8930 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3618 -5.5900 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 -2.7716 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 -3.1834 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -2.4900 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3526 -4.1184 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 -3.3883 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 -4.9641 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -4.7177 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 -2.5003 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 -3.8392 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -1.5541 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -2.4121 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 -0.3523 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 -2.0412 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2142 -0.0377 -3.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 0.8700 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 1.0195 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 2.8901 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 1.3109 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 3.4021 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 2.7014 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 3.9400 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 4.3940 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 5.0992 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 2.1257 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 0.8115 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 2.3142 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 2.9546 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 5.1657 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 4.7167 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 3.6602 3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 2.9473 5.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 5.9438 4.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 5.3560 5.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 4.3223 5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 6.1720 7.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 2.7893 6.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 4.6721 7.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 2.7816 9.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 4.3642 8.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 3.6512 7.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 3.2747 9.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 1.4039 6.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 1.9599 5.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 0.7135 7.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 0.6210 8.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 -1.4888 7.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -0.2720 5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 -1.5701 6.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -3.2553 5.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 -3.0472 4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -1.8620 3.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 -3.1999 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 -1.6085 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -0.8791 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 0.5553 3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1539 2.0444 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 1.2376 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7229 -0.3141 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 0.3637 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 2.6864 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 1.5900 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 0.2928 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0790 -0.3817 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0422 3.4803 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 2.4753 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 2.4379 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 3.7369 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 1.5674 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 0.0441 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 -0.4364 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9079 -1.3983 -3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 -0.3311 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4773 0.6938 -5.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 1.4046 -6.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 -0.3589 -6.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 1.3574 -4.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 -0.4192 -4.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2724 0.4890 -5.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
69 68 1 0 0 0 0
27 26 1 0 0 0 0
78 77 1 0 0 0 0
27 28 1 0 0 0 0
62 61 1 0 0 0 0
26 25 1 0 0 0 0
25 86 1 0 0 0 0
77 84 1 0 0 0 0
61 59 1 0 0 0 0
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85 67 1 0 0 0 0
25 24 1 0 0 0 0
86 20 1 0 0 0 0
20 21 1 0 0 0 0
62 63 1 0 0 0 0
24 22 1 0 0 0 0
22 21 1 0 0 0 0
63 64 1 0 0 0 0
20 19 1 0 0 0 0
64 66 1 0 0 0 0
19 18 1 0 0 0 0
66 67 1 0 0 0 0
18 17 1 0 0 0 0
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17 16 1 0 0 0 0
81 82 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
82 83 1 0 0 0 0
14 12 1 0 0 0 0
58 56 1 0 0 0 0
12 11 1 0 0 0 0
53 54 1 0 0 0 0
11 10 2 0 0 0 0
75 74 1 0 0 0 0
10 9 1 0 0 0 0
51 52 1 0 0 0 0
9 8 1 0 0 0 0
56 55 1 0 0 0 0
8 7 1 0 0 0 0
56 57 1 0 0 0 0
7 6 1 0 0 0 0
84 81 1 0 0 0 0
6 4 1 0 0 0 0
59 60 1 0 0 0 0
4 3 1 0 0 0 0
55 53 1 0 0 0 0
3 2 1 0 0 0 0
49 50 1 0 0 0 0
2 1 2 3 0 0 0
74 72 1 0 0 0 0
4 5 1 0 0 0 0
45 43 1 0 0 0 0
12 13 1 0 0 0 0
53 51 1 0 0 0 0
33 34 1 0 0 0 0
43 41 1 0 0 0 0
35 36 1 0 0 0 0
81 79 1 0 0 0 0
37 38 1 0 0 0 0
41 39 1 0 0 0 0
39 40 1 0 0 0 0
51 49 1 0 0 0 0
41 42 1 0 0 0 0
39 37 1 0 0 0 0
43 44 1 0 0 0 0
72 71 1 0 0 0 0
45 46 1 0 0 0 0
37 35 1 0 0 0 0
47 48 1 0 0 0 0
49 47 1 0 0 0 0
72 73 2 3 0 0 0
35 33 1 0 0 0 0
75 76 1 0 0 0 0
79 78 1 0 0 0 0
64 65 1 0 0 0 0
33 32 1 0 0 0 0
62170 1 1 0 0 0
47 45 1 0 0 0 0
22 23 1 0 0 0 0
32 30 1 0 0 0 0
20120 1 6 0 0 0
71 69 1 0 0 0 0
79 80 1 0 0 0 0
30 31 1 0 0 0 0
81195 1 6 0 0 0
67 68 1 0 0 0 0
77190 1 6 0 0 0
30 29 1 0 0 0 0
67177 1 1 0 0 0
85 62 1 0 0 0 0
25127 1 6 0 0 0
29 27 1 0 0 0 0
69 70 1 0 0 0 0
79193 1 6 0 0 0
78191 1 0 0 0 0
78192 1 0 0 0 0
75188 1 1 0 0 0
74186 1 0 0 0 0
74187 1 0 0 0 0
71182 1 0 0 0 0
71183 1 0 0 0 0
69180 1 6 0 0 0
61168 1 0 0 0 0
61169 1 0 0 0 0
59166 1 1 0 0 0
58164 1 0 0 0 0
58165 1 0 0 0 0
56162 1 6 0 0 0
55160 1 0 0 0 0
55161 1 0 0 0 0
53158 1 6 0 0 0
51156 1 6 0 0 0
49154 1 6 0 0 0
47152 1 6 0 0 0
45150 1 6 0 0 0
68178 1 0 0 0 0
68179 1 0 0 0 0
63171 1 0 0 0 0
63172 1 0 0 0 0
64173 1 1 0 0 0
66175 1 0 0 0 0
66176 1 0 0 0 0
82196 1 0 0 0 0
82197 1 0 0 0 0
83198 1 0 0 0 0
83199 1 0 0 0 0
83200 1 0 0 0 0
54159 1 0 0 0 0
52157 1 0 0 0 0
57163 1 0 0 0 0
60167 1 0 0 0 0
50155 1 0 0 0 0
43148 1 1 0 0 0
41146 1 1 0 0 0
39144 1 6 0 0 0
37142 1 6 0 0 0
35140 1 1 0 0 0
33138 1 6 0 0 0
32136 1 0 0 0 0
32137 1 0 0 0 0
30134 1 1 0 0 0
31135 1 0 0 0 0
29132 1 0 0 0 0
29133 1 0 0 0 0
27130 1 1 0 0 0
26128 1 0 0 0 0
26129 1 0 0 0 0
28131 1 0 0 0 0
21121 1 0 0 0 0
21122 1 0 0 0 0
24125 1 0 0 0 0
24126 1 0 0 0 0
22123 1 6 0 0 0
19118 1 0 0 0 0
19119 1 0 0 0 0
18116 1 0 0 0 0
18117 1 0 0 0 0
17114 1 0 0 0 0
17115 1 0 0 0 0
16112 1 0 0 0 0
16113 1 0 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
14108 1 0 0 0 0
14109 1 0 0 0 0
12106 1 1 0 0 0
11105 1 0 0 0 0
10104 1 0 0 0 0
9102 1 0 0 0 0
9103 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
7 98 1 0 0 0 0
7 99 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
4 92 1 6 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
2 89 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
13107 1 0 0 0 0
34139 1 0 0 0 0
36141 1 0 0 0 0
38143 1 0 0 0 0
40145 1 0 0 0 0
42147 1 0 0 0 0
44149 1 0 0 0 0
46151 1 0 0 0 0
48153 1 0 0 0 0
73184 1 0 0 0 0
73185 1 0 0 0 0
76189 1 0 0 0 0
65174 1 0 0 0 0
23124 1 0 0 0 0
80194 1 0 0 0 0
70181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030074
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([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@@]1([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]3([H])O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H114O24/c1-5-15-34(3)16-11-7-8-12-17-36(63)18-13-9-10-14-19-44-24-42(69)28-45(84-44)26-38(65)22-40(67)31-50(73)54(75)56(77)58(79)60(81)62(83)61(82)59(80)57(78)55(76)51(74)32-41(68)23-39(66)27-47-30-43(70)29-46(85-47)25-37(64)20-35(4)21-48(71)53-33-49(72)52(6-2)86-53/h5,12,17,34,36-83H,1,4,6-11,13-16,18-33H2,2-3H3/b17-12+/t34-,36+,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55-,56-,57-,58-,59+,60-,61-,62-/m1/s1
> <INCHI_KEY>
VZACCYFDBSDJIT-XQHVETMXSA-N
> <FORMULA>
C62H114O24
> <MOLECULAR_WEIGHT>
1243.57
> <EXACT_MASS>
1242.770004551
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
200
> <JCHEM_AVERAGE_POLARIZABILITY>
133.804208728855
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,6S,7R,8R,9S,10R,11R,12R,13R,14R,15S,16R,18R,20S)-1-[(2R,4S,6R)-6-[(2S,6S)-6-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-2,6-dihydroxy-4-methylidenehexyl]-4-hydroxyoxan-2-yl]-21-[(2R,4R,6R)-4-hydroxy-6-[(7R,8E,14S)-7-hydroxy-14-methylheptadeca-8,16-dien-1-yl]oxan-2-yl]henicosane-2,4,6,7,8,9,10,11,12,13,14,15,16,18,20-pentadecol
> <ALOGPS_LOGP>
-0.09
> <JCHEM_LOGP>
-4.233802542666665
> <ALOGPS_LOGS>
-3.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.663850346615089
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.171423937220693
> <JCHEM_PKA_STRONGEST_BASIC>
-3.609294727236038
> <JCHEM_POLAR_SURFACE_AREA>
452.52000000000015
> <JCHEM_REFRACTIVITY>
318.0706
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.36e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6S,7R,8R,9S,10R,11R,12R,13R,14R,15S,16R,18R,20S)-1-[(2R,4S,6R)-6-[(2S,6S)-6-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-2,6-dihydroxy-4-methylidenehexyl]-4-hydroxyoxan-2-yl]-21-[(2R,4R,6R)-4-hydroxy-6-[(7R,8E,14S)-7-hydroxy-14-methylheptadeca-8,16-dien-1-yl]oxan-2-yl]henicosane-2,4,6,7,8,9,10,11,12,13,14,15,16,18,20-pentadecol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030074 (amphezonol A)
RDKit 3D
200202 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0030074 (amphezonol A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 9.333 1.961 -3.062 0.00 0.00 C+0 HETATM 2 C UNK 0 8.539 1.619 -4.085 0.00 0.00 C+0 HETATM 3 C UNK 0 7.888 0.270 -4.233 0.00 0.00 C+0 HETATM 4 C UNK 0 6.343 0.273 -4.173 0.00 0.00 C+0 HETATM 5 C UNK 0 5.841 0.806 -2.828 0.00 0.00 C+0 HETATM 6 C UNK 0 5.728 1.027 -5.371 0.00 0.00 C+0 HETATM 7 C UNK 0 4.196 1.016 -5.460 0.00 0.00 C+0 HETATM 8 C UNK 0 3.590 -0.388 -5.507 0.00 0.00 C+0 HETATM 9 C UNK 0 2.082 -0.338 -5.768 0.00 0.00 C+0 HETATM 10 C UNK 0 1.477 -1.712 -5.697 0.00 0.00 C+0 HETATM 11 C UNK 0 0.763 -2.266 -6.689 0.00 0.00 C+0 HETATM 12 C UNK 0 0.193 -3.654 -6.653 0.00 0.00 C+0 HETATM 13 O UNK 0 0.719 -4.346 -7.780 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.339 -3.642 -6.726 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.919 -5.062 -6.743 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.447 -5.096 -6.836 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.200 -4.506 -5.640 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.907 -5.230 -4.323 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.799 -4.702 -3.195 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.533 -5.411 -1.855 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.428 -4.900 -0.726 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.996 -3.517 -0.258 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.732 -3.134 0.899 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.512 -3.508 0.085 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.680 -4.056 -1.074 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.201 -4.234 -0.699 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.460 -2.953 -0.306 0.00 0.00 C+0 HETATM 28 O UNK 0 0.882 -3.292 0.068 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.413 -1.919 -1.440 0.00 0.00 C+0 HETATM 30 C UNK 0 0.514 -0.730 -1.133 0.00 0.00 C+0 HETATM 31 O UNK 0 1.875 -1.152 -1.171 0.00 0.00 O+0 HETATM 32 C UNK 0 0.299 0.396 -2.143 0.00 0.00 C+0 HETATM 33 C UNK 0 1.405 1.456 -2.216 0.00 0.00 C+0 HETATM 34 O UNK 0 0.934 2.501 -3.093 0.00 0.00 O+0 HETATM 35 C UNK 0 1.801 2.092 -0.870 0.00 0.00 C+0 HETATM 36 O UNK 0 0.628 2.715 -0.319 0.00 0.00 O+0 HETATM 37 C UNK 0 2.939 3.132 -1.059 0.00 0.00 C+0 HETATM 38 O UNK 0 2.442 4.289 -1.765 0.00 0.00 O+0 HETATM 39 C UNK 0 3.526 3.670 0.262 0.00 0.00 C+0 HETATM 40 O UNK 0 2.503 4.417 0.947 0.00 0.00 O+0 HETATM 41 C UNK 0 4.101 2.590 1.201 0.00 0.00 C+0 HETATM 42 O UNK 0 4.735 1.565 0.419 0.00 0.00 O+0 HETATM 43 C UNK 0 5.172 3.141 2.162 0.00 0.00 C+0 HETATM 44 O UNK 0 6.305 3.618 1.397 0.00 0.00 O+0 HETATM 45 C UNK 0 4.741 4.288 3.095 0.00 0.00 C+0 HETATM 46 O UNK 0 5.934 4.705 3.806 0.00 0.00 O+0 HETATM 47 C UNK 0 3.657 3.890 4.123 0.00 0.00 C+0 HETATM 48 O UNK 0 4.080 2.691 4.787 0.00 0.00 O+0 HETATM 49 C UNK 0 3.410 5.007 5.171 0.00 0.00 C+0 HETATM 50 O UNK 0 4.608 5.243 5.942 0.00 0.00 O+0 HETATM 51 C UNK 0 2.243 4.697 6.149 0.00 0.00 C+0 HETATM 52 O UNK 0 1.825 5.946 6.732 0.00 0.00 O+0 HETATM 53 C UNK 0 2.599 3.737 7.315 0.00 0.00 C+0 HETATM 54 O UNK 0 3.632 4.319 8.130 0.00 0.00 O+0 HETATM 55 C UNK 0 1.438 3.448 8.275 0.00 0.00 C+0 HETATM 56 C UNK 0 0.168 2.868 7.651 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.711 2.467 8.710 0.00 0.00 O+0 HETATM 58 C UNK 0 0.376 1.664 6.721 0.00 0.00 C+0 HETATM 59 C UNK 0 0.969 0.425 7.408 0.00 0.00 C+0 HETATM 60 O UNK 0 0.026 -0.138 8.318 0.00 0.00 O+0 HETATM 61 C UNK 0 1.427 -0.675 6.432 0.00 0.00 C+0 HETATM 62 C UNK 0 0.309 -1.276 5.559 0.00 0.00 C+0 HETATM 63 C UNK 0 0.745 -2.537 4.803 0.00 0.00 C+0 HETATM 64 C UNK 0 1.651 -2.211 3.623 0.00 0.00 C+0 HETATM 65 O UNK 0 1.869 -3.393 2.852 0.00 0.00 O+0 HETATM 66 C UNK 0 1.003 -1.159 2.736 0.00 0.00 C+0 HETATM 67 C UNK 0 0.589 0.060 3.549 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.167 1.089 2.686 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.640 0.728 2.406 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.377 0.883 3.620 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.245 1.655 1.328 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.688 1.419 0.893 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.448 0.389 1.305 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.289 2.512 0.027 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.861 2.535 -1.450 0.00 0.00 C+0 HETATM 76 O UNK 0 -4.188 3.837 -1.971 0.00 0.00 O+0 HETATM 77 C UNK 0 -4.578 1.495 -2.326 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.098 0.065 -2.186 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.539 -0.557 -3.495 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.863 -1.078 -3.335 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.513 0.608 -4.492 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.413 0.525 -5.553 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.997 0.487 -4.997 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.341 1.817 -3.720 0.00 0.00 O+0 HETATM 85 O UNK 0 -0.248 -0.327 4.640 0.00 0.00 O+0 HETATM 86 O UNK 0 -3.157 -5.351 -1.465 0.00 0.00 O+0 HETATM 87 H UNK 0 9.785 2.947 -3.017 0.00 0.00 H+0 HETATM 88 H UNK 0 9.553 1.271 -2.254 0.00 0.00 H+0 HETATM 89 H UNK 0 8.363 2.345 -4.876 0.00 0.00 H+0 HETATM 90 H UNK 0 8.210 -0.158 -5.191 0.00 0.00 H+0 HETATM 91 H UNK 0 8.266 -0.412 -3.460 0.00 0.00 H+0 HETATM 92 H UNK 0 6.040 -0.779 -4.242 0.00 0.00 H+0 HETATM 93 H UNK 0 5.993 1.887 -2.739 0.00 0.00 H+0 HETATM 94 H UNK 0 4.773 0.604 -2.701 0.00 0.00 H+0 HETATM 95 H UNK 0 6.361 0.318 -1.997 0.00 0.00 H+0 HETATM 96 H UNK 0 6.129 0.601 -6.300 0.00 0.00 H+0 HETATM 97 H UNK 0 6.046 2.077 -5.352 0.00 0.00 H+0 HETATM 98 H UNK 0 3.770 1.577 -4.620 0.00 0.00 H+0 HETATM 99 H UNK 0 3.908 1.562 -6.368 0.00 0.00 H+0 HETATM 100 H UNK 0 3.776 -0.901 -4.556 0.00 0.00 H+0 HETATM 101 H UNK 0 4.080 -0.976 -6.293 0.00 0.00 H+0 HETATM 102 H UNK 0 1.894 0.122 -6.746 0.00 0.00 H+0 HETATM 103 H UNK 0 1.596 0.297 -5.021 0.00 0.00 H+0 HETATM 104 H UNK 0 1.646 -2.268 -4.775 0.00 0.00 H+0 HETATM 105 H UNK 0 0.589 -1.704 -7.605 0.00 0.00 H+0 HETATM 106 H UNK 0 0.514 -4.190 -5.753 0.00 0.00 H+0 HETATM 107 H UNK 0 1.688 -4.274 -7.723 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.665 -3.125 -7.638 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.734 -3.082 -5.870 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.579 -5.616 -5.861 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.523 -5.601 -7.613 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.761 -4.564 -7.743 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.761 -6.139 -6.968 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.275 -4.572 -5.853 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.973 -3.439 -5.538 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.855 -5.089 -4.053 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.073 -6.306 -4.447 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.632 -3.626 -3.101 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.853 -4.836 -3.468 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.757 -6.475 -1.999 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.482 -4.893 -1.026 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.362 -5.590 0.126 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.201 -2.772 -1.033 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.678 -3.183 0.679 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.205 -2.490 0.349 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.353 -4.118 0.984 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.749 -3.388 -1.939 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.119 -4.964 0.119 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.674 -4.718 -1.533 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.932 -2.500 0.570 0.00 0.00 H+0 HETATM 131 H UNK 0 0.817 -3.839 0.881 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.426 -1.554 -1.634 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.051 -2.412 -2.352 0.00 0.00 H+0 HETATM 134 H UNK 0 0.310 -0.352 -0.126 0.00 0.00 H+0 HETATM 135 H UNK 0 1.888 -2.041 -0.748 0.00 0.00 H+0 HETATM 136 H UNK 0 0.214 -0.038 -3.147 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.673 0.870 -1.957 0.00 0.00 H+0 HETATM 138 H UNK 0 2.292 1.020 -2.686 0.00 0.00 H+0 HETATM 139 H UNK 0 0.162 2.890 -2.631 0.00 0.00 H+0 HETATM 140 H UNK 0 2.121 1.311 -0.176 0.00 0.00 H+0 HETATM 141 H UNK 0 0.939 3.402 0.305 0.00 0.00 H+0 HETATM 142 H UNK 0 3.744 2.701 -1.663 0.00 0.00 H+0 HETATM 143 H UNK 0 2.031 3.940 -2.586 0.00 0.00 H+0 HETATM 144 H UNK 0 4.308 4.394 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 2.239 5.099 0.288 0.00 0.00 H+0 HETATM 146 H UNK 0 3.293 2.126 1.778 0.00 0.00 H+0 HETATM 147 H UNK 0 4.923 0.812 1.010 0.00 0.00 H+0 HETATM 148 H UNK 0 5.582 2.314 2.755 0.00 0.00 H+0 HETATM 149 H UNK 0 6.452 2.955 0.692 0.00 0.00 H+0 HETATM 150 H UNK 0 4.424 5.166 2.523 0.00 0.00 H+0 HETATM 151 H UNK 0 6.633 4.717 3.113 0.00 0.00 H+0 HETATM 152 H UNK 0 2.721 3.660 3.604 0.00 0.00 H+0 HETATM 153 H UNK 0 4.878 2.947 5.297 0.00 0.00 H+0 HETATM 154 H UNK 0 3.187 5.944 4.646 0.00 0.00 H+0 HETATM 155 H UNK 0 5.335 5.356 5.285 0.00 0.00 H+0 HETATM 156 H UNK 0 1.391 4.322 5.574 0.00 0.00 H+0 HETATM 157 H UNK 0 2.519 6.172 7.385 0.00 0.00 H+0 HETATM 158 H UNK 0 2.988 2.789 6.936 0.00 0.00 H+0 HETATM 159 H UNK 0 4.310 4.672 7.512 0.00 0.00 H+0 HETATM 160 H UNK 0 1.796 2.782 9.072 0.00 0.00 H+0 HETATM 161 H UNK 0 1.173 4.364 8.822 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.351 3.651 7.085 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.949 3.275 9.203 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.617 1.404 6.335 0.00 0.00 H+0 HETATM 165 H UNK 0 1.000 1.960 5.872 0.00 0.00 H+0 HETATM 166 H UNK 0 1.845 0.714 7.998 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.428 0.621 8.748 0.00 0.00 H+0 HETATM 168 H UNK 0 1.858 -1.489 7.029 0.00 0.00 H+0 HETATM 169 H UNK 0 2.234 -0.272 5.812 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.514 -1.570 6.221 0.00 0.00 H+0 HETATM 171 H UNK 0 1.232 -3.255 5.474 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.149 -3.047 4.420 0.00 0.00 H+0 HETATM 173 H UNK 0 2.625 -1.862 3.985 0.00 0.00 H+0 HETATM 174 H UNK 0 2.593 -3.200 2.228 0.00 0.00 H+0 HETATM 175 H UNK 0 0.125 -1.609 2.265 0.00 0.00 H+0 HETATM 176 H UNK 0 1.684 -0.879 1.924 0.00 0.00 H+0 HETATM 177 H UNK 0 1.488 0.555 3.933 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.154 2.044 3.229 0.00 0.00 H+0 HETATM 179 H UNK 0 0.382 1.238 1.754 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.723 -0.314 2.081 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.900 0.364 4.302 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.180 2.686 1.700 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.623 1.590 0.428 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.490 0.293 1.013 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.079 -0.382 1.974 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.042 3.480 0.485 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.387 2.475 0.074 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.774 2.438 -1.551 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.162 3.737 -2.945 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.663 1.567 -2.178 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.007 0.044 -2.120 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.521 -0.436 -1.315 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.908 -1.398 -3.791 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.484 -0.331 -3.258 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.477 0.694 -5.008 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.489 1.405 -6.204 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.576 -0.359 -6.180 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.792 1.357 -4.367 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.827 -0.419 -4.408 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.272 0.489 -5.817 0.00 0.00 H+0 CONECT 1 2 87 88 CONECT 2 3 1 89 CONECT 3 4 2 90 91 CONECT 4 6 3 5 92 CONECT 5 4 93 94 95 CONECT 6 7 4 96 97 CONECT 7 8 6 98 99 CONECT 8 9 7 100 101 CONECT 9 10 8 102 103 CONECT 10 11 9 104 CONECT 11 12 10 105 CONECT 12 14 11 13 106 CONECT 13 12 107 CONECT 14 15 12 108 109 CONECT 15 16 14 110 111 CONECT 16 17 15 112 113 CONECT 17 18 16 114 115 CONECT 18 19 17 116 117 CONECT 19 20 18 118 119 CONECT 20 86 21 19 120 CONECT 21 20 22 121 122 CONECT 22 24 21 23 123 CONECT 23 22 124 CONECT 24 25 22 125 126 CONECT 25 26 86 24 127 CONECT 26 27 25 128 129 CONECT 27 26 28 29 130 CONECT 28 27 131 CONECT 29 30 27 132 133 CONECT 30 32 31 29 134 CONECT 31 30 135 CONECT 32 33 30 136 137 CONECT 33 34 35 32 138 CONECT 34 33 139 CONECT 35 36 37 33 140 CONECT 36 35 141 CONECT 37 38 39 35 142 CONECT 38 37 143 CONECT 39 41 40 37 144 CONECT 40 39 145 CONECT 41 43 39 42 146 CONECT 42 41 147 CONECT 43 45 41 44 148 CONECT 44 43 149 CONECT 45 43 46 47 150 CONECT 46 45 151 CONECT 47 48 49 45 152 CONECT 48 47 153 CONECT 49 50 51 47 154 CONECT 50 49 155 CONECT 51 52 53 49 156 CONECT 52 51 157 CONECT 53 54 55 51 158 CONECT 54 53 159 CONECT 55 56 53 160 161 CONECT 56 58 55 57 162 CONECT 57 56 163 CONECT 58 59 56 164 165 CONECT 59 61 58 60 166 CONECT 60 59 167 CONECT 61 62 59 168 169 CONECT 62 61 63 170 85 CONECT 63 62 64 171 172 CONECT 64 63 66 65 173 CONECT 65 64 174 CONECT 66 64 67 175 176 CONECT 67 85 66 68 177 CONECT 68 69 67 178 179 CONECT 69 68 71 70 180 CONECT 70 69 181 CONECT 71 72 69 182 183 CONECT 72 74 71 73 CONECT 73 72 184 185 CONECT 74 75 72 186 187 CONECT 75 77 74 76 188 CONECT 76 75 189 CONECT 77 78 84 75 190 CONECT 78 77 79 191 192 CONECT 79 81 78 80 193 CONECT 80 79 194 CONECT 81 82 84 79 195 CONECT 82 81 83 196 197 CONECT 83 82 198 199 200 CONECT 84 77 81 CONECT 85 67 62 CONECT 86 25 20 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 5 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 6 CONECT 98 7 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 9 CONECT 103 9 CONECT 104 10 CONECT 105 11 CONECT 106 12 CONECT 107 13 CONECT 108 14 CONECT 109 14 CONECT 110 15 CONECT 111 15 CONECT 112 16 CONECT 113 16 CONECT 114 17 CONECT 115 17 CONECT 116 18 CONECT 117 18 CONECT 118 19 CONECT 119 19 CONECT 120 20 CONECT 121 21 CONECT 122 21 CONECT 123 22 CONECT 124 23 CONECT 125 24 CONECT 126 24 CONECT 127 25 CONECT 128 26 CONECT 129 26 CONECT 130 27 CONECT 131 28 CONECT 132 29 CONECT 133 29 CONECT 134 30 CONECT 135 31 CONECT 136 32 CONECT 137 32 CONECT 138 33 CONECT 139 34 CONECT 140 35 CONECT 141 36 CONECT 142 37 CONECT 143 38 CONECT 144 39 CONECT 145 40 CONECT 146 41 CONECT 147 42 CONECT 148 43 CONECT 149 44 CONECT 150 45 CONECT 151 46 CONECT 152 47 CONECT 153 48 CONECT 154 49 CONECT 155 50 CONECT 156 51 CONECT 157 52 CONECT 158 53 CONECT 159 54 CONECT 160 55 CONECT 161 55 CONECT 162 56 CONECT 163 57 CONECT 164 58 CONECT 165 58 CONECT 166 59 CONECT 167 60 CONECT 168 61 CONECT 169 61 CONECT 170 62 CONECT 171 63 CONECT 172 63 CONECT 173 64 CONECT 174 65 CONECT 175 66 CONECT 176 66 CONECT 177 67 CONECT 178 68 CONECT 179 68 CONECT 180 69 CONECT 181 70 CONECT 182 71 CONECT 183 71 CONECT 184 73 CONECT 185 73 CONECT 186 74 CONECT 187 74 CONECT 188 75 CONECT 189 76 CONECT 190 77 CONECT 191 78 CONECT 192 78 CONECT 193 79 CONECT 194 80 CONECT 195 81 CONECT 196 82 CONECT 197 82 CONECT 198 83 CONECT 199 83 CONECT 200 83 MASTER 0 0 0 0 0 0 0 0 200 0 404 0 END SMILES for NP0030074 (amphezonol A)[H]O[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([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@@]1([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]3([H])O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H] INCHI for NP0030074 (amphezonol A)InChI=1S/C62H114O24/c1-5-15-34(3)16-11-7-8-12-17-36(63)18-13-9-10-14-19-44-24-42(69)28-45(84-44)26-38(65)22-40(67)31-50(73)54(75)56(77)58(79)60(81)62(83)61(82)59(80)57(78)55(76)51(74)32-41(68)23-39(66)27-47-30-43(70)29-46(85-47)25-37(64)20-35(4)21-48(71)53-33-49(72)52(6-2)86-53/h5,12,17,34,36-83H,1,4,6-11,13-16,18-33H2,2-3H3/b17-12+/t34-,36+,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55-,56-,57-,58-,59+,60-,61-,62-/m1/s1 3D Structure for NP0030074 (amphezonol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H114O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1243.5700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1242.77000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,6S,7R,8R,9S,10R,11R,12R,13R,14R,15S,16R,18R,20S)-1-[(2R,4S,6R)-6-[(2S,6S)-6-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-2,6-dihydroxy-4-methylidenehexyl]-4-hydroxyoxan-2-yl]-21-[(2R,4R,6R)-4-hydroxy-6-[(7R,8E,14S)-7-hydroxy-14-methylheptadeca-8,16-dien-1-yl]oxan-2-yl]henicosane-2,4,6,7,8,9,10,11,12,13,14,15,16,18,20-pentadecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,6S,7R,8R,9S,10R,11R,12R,13R,14R,15S,16R,18R,20S)-1-[(2R,4S,6R)-6-[(2S,6S)-6-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-2,6-dihydroxy-4-methylidenehexyl]-4-hydroxyoxan-2-yl]-21-[(2R,4R,6R)-4-hydroxy-6-[(7R,8E,14S)-7-hydroxy-14-methylheptadeca-8,16-dien-1-yl]oxan-2-yl]henicosane-2,4,6,7,8,9,10,11,12,13,14,15,16,18,20-pentadecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([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@@]1([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]3([H])O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H114O24/c1-5-15-34(3)16-11-7-8-12-17-36(63)18-13-9-10-14-19-44-24-42(69)28-45(84-44)26-38(65)22-40(67)31-50(73)54(75)56(77)58(79)60(81)62(83)61(82)59(80)57(78)55(76)51(74)32-41(68)23-39(66)27-47-30-43(70)29-46(85-47)25-37(64)20-35(4)21-48(71)53-33-49(72)52(6-2)86-53/h5,12,17,34,36-83H,1,4,6-11,13-16,18-33H2,2-3H3/b17-12+/t34-,36+,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55-,56-,57-,58-,59+,60-,61-,62-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VZACCYFDBSDJIT-XQHVETMXSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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