Showing NP-Card for Clavariopsin I (NP0019975)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:29:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:32:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Clavariopsin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Clavariopsin I is found in Clavariopsis aquatica. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Clavariopsin I (PMID: 31244144) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019975 (Clavariopsin I)
Mrv1652307042107503D
180182 0 0 0 0 999 V2000
-6.9005 3.8850 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 3.8892 -0.1911 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2676 2.5282 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3778 1.6083 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 2.1046 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4436 1.9472 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2055 1.4705 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 2.3018 1.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 1.5155 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 3.4289 0.8661 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9167 4.7283 1.2928 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9815 4.8776 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 5.9406 0.7126 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8516 6.1732 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 3.1792 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 3.4665 2.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 2.6454 0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 2.8265 -1.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9514 4.0020 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 5.0367 -2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 4.1386 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 5.3281 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 3.2170 -1.8181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2665 3.9624 -2.8076 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4046 4.4504 -3.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 3.1044 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 2.6718 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 3.5802 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 1.3376 -0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 0.3932 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1527 -0.2585 -0.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9712 0.8003 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2307 1.1177 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 2.0941 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6066 2.7998 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4266 3.7723 2.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0811 4.5245 3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3636 2.4940 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5832 1.5138 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 -0.6551 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -0.1402 -2.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -1.9366 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -2.9543 -0.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2690 -3.6753 -0.0949 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2375 -4.1992 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -4.8693 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 -3.9391 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -5.0280 -1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 -3.8703 -2.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -4.3891 -3.6286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1695 -5.6513 -3.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1606 -5.3314 -2.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0411 -4.6274 -1.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8571 -3.4391 -1.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7797 -2.3515 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -1.3340 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 -2.1268 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 -0.6915 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -2.9945 1.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7338 -3.5924 2.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6216 -2.6393 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -4.7170 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -2.2594 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 -1.5600 3.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 -2.3190 2.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -2.8144 1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8357 -4.2486 1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6507 -4.6153 2.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9185 -4.3532 3.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -6.0937 2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -2.0095 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 -1.5392 2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 -1.7422 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 -1.8816 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -1.4208 -1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8809 -1.6366 -2.3680 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2433 -1.3314 -3.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9391 -1.1996 -4.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -1.1922 -3.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 -0.2011 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 -0.4592 -1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 1.1540 -1.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 1.8177 -2.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0209 4.0491 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4696 2.9737 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5916 4.7664 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6495 4.1176 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9119 4.6537 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3264 2.6927 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5970 0.9726 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3560 2.1627 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1725 0.9320 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 3.1229 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 2.0090 3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 0.5232 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 1.3504 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 3.4037 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9981 4.7461 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 4.9914 3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 5.8715 2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 4.1440 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 5.9924 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 6.8742 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 6.3428 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 7.1630 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 5.4616 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 2.0170 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 3.0162 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 1.9076 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 5.1461 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 5.5730 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 6.1944 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 2.4447 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 4.8758 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 4.3947 -4.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 5.4875 -3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 3.7153 -4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 3.0338 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 2.0973 -3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7255 3.5714 -4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 0.9484 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0298 0.8670 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7962 -1.0404 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4443 -0.6245 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5656 0.5772 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9640 2.3187 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1772 5.1134 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9326 5.1933 3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9166 3.8382 4.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0486 3.0472 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.3081 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 -2.6377 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 -2.9927 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 -3.7994 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 -5.3033 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 -3.9462 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 -5.6500 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 -4.6170 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -5.4089 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 -4.6857 -4.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 -3.6994 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 -6.3621 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 -6.0222 -4.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 -6.2588 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 -4.6118 -3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 -4.3142 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -5.3833 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3734 -0.6737 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 -0.2842 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 -0.0839 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 -3.8452 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 -4.1637 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -2.4561 4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -1.7202 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -3.1141 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -5.6390 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -4.3201 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -5.0058 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -1.9391 3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -2.6872 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 -4.5363 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 -4.9286 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 -4.0885 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3828 -3.5258 4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 -5.2425 4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 -4.2498 3.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4773 -6.3492 3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8022 -6.3223 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -6.6732 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1819 -2.9726 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1970 -1.6232 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4755 -1.2486 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -2.3341 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -1.0282 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 -2.7023 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3353 -1.5829 -4.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 1.8421 -3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 1.3932 -3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 2.8975 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
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10 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
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21 22 1 0 0 0 0
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23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
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27 28 2 0 0 0 0
27 29 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 1 0 0 0 0
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33 34 1 0 0 0 0
34 35 2 0 0 0 0
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75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
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75 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
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82 5 1 0 0 0 0
39 32 1 0 0 0 0
54 49 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
3 89 1 6 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 6 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 6 0 0 0
11 98 1 6 0 0 0
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12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
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17107 1 0 0 0 0
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22110 1 0 0 0 0
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22112 1 0 0 0 0
23113 1 6 0 0 0
24114 1 1 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
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26118 1 0 0 0 0
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26120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 6 0 0 0
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37128 1 0 0 0 0
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83180 1 0 0 0 0
M END
3D MOL for NP0019975 (Clavariopsin I)
RDKit 3D
180182 0 0 0 0 0 0 0 0999 V2000
-6.9005 3.8850 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 3.8892 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 2.5282 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3778 1.6083 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 2.1046 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4436 1.9472 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2055 1.4705 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 2.3018 1.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 1.5155 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 3.4289 0.8661 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9167 4.7283 1.2928 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9815 4.8776 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 5.9406 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 6.1732 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 3.1792 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 3.4665 2.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 2.6454 0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 2.8265 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 4.0020 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 5.0367 -2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 4.1386 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 5.3281 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 3.2170 -1.8181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2665 3.9624 -2.8076 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4046 4.4504 -3.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 3.1044 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 2.6718 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 3.5802 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 1.3376 -0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 0.3932 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1527 -0.2585 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9712 0.8003 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2307 1.1177 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 2.0941 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6066 2.7998 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4266 3.7723 2.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0811 4.5245 3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3636 2.4940 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0317 -4.3891 -3.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -5.6513 -3.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8571 -3.4391 -1.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7797 -2.3515 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -1.3340 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 -2.1268 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 -0.6915 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -2.9945 1.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7338 -3.5924 2.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6216 -2.6393 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -4.7170 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -2.2594 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 -1.5600 3.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 -2.3190 2.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -2.8144 1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8357 -4.2486 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6507 -4.6153 2.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9185 -4.3532 3.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7426 2.0170 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7512 5.1461 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 5.5730 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 6.1944 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 2.4447 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 4.8758 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 4.3947 -4.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 5.4875 -3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 3.7153 -4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 3.0338 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 2.0973 -3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7255 3.5714 -4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 0.9484 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0298 0.8670 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7962 -1.0404 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5656 0.5772 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9640 2.3187 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1772 5.1134 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9326 5.1933 3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9166 3.8382 4.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0486 3.0472 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.3081 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 -2.6377 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 -2.9927 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 -3.7994 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 -5.3033 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 -3.9462 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6623 -4.6170 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9817 -4.6857 -4.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 -3.6994 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 -6.3621 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 -6.0222 -4.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0669 -4.3142 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -5.3833 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -2.9764 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 -0.6737 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 -0.2842 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 -0.0839 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 -3.8452 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 -4.1637 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -2.4561 4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -1.7202 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -3.1141 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -5.6390 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3936 -5.0058 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
10 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
23 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 2 0
30 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
43 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
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55 57 1 0
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59 60 1 0
60 61 1 0
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63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
66 71 1 0
71 72 2 0
71 73 1 0
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75 80 1 0
80 81 2 0
80 82 1 0
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82 5 1 0
39 32 1 0
54 49 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 0
2 88 1 0
3 89 1 6
4 90 1 0
4 91 1 0
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5 93 1 6
9 94 1 0
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10 97 1 6
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12 99 1 0
12100 1 0
12101 1 0
13102 1 0
13103 1 0
14104 1 0
14105 1 0
14106 1 0
17107 1 0
18108 1 0
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22110 1 0
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22112 1 0
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24114 1 1
25115 1 0
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26118 1 0
26119 1 0
26120 1 0
29121 1 0
30122 1 6
31123 1 0
31124 1 0
33125 1 0
34126 1 0
37127 1 0
37128 1 0
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38130 1 0
39131 1 0
43132 1 1
44133 1 1
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46138 1 0
46139 1 0
50140 1 0
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51142 1 0
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52144 1 0
52145 1 0
53146 1 0
53147 1 0
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58149 1 0
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60153 1 1
61154 1 0
61155 1 0
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62157 1 0
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62159 1 0
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68164 1 1
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70168 1 0
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74171 1 0
74172 1 0
74173 1 0
75174 1 6
76175 1 0
76176 1 0
79177 1 0
83178 1 0
83179 1 0
83180 1 0
M END
3D SDF for NP0019975 (Clavariopsin I)
Mrv1652307042107503D
180182 0 0 0 0 999 V2000
-6.9005 3.8850 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 3.8892 -0.1911 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2676 2.5282 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3778 1.6083 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 2.1046 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4436 1.9472 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2055 1.4705 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 2.3018 1.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 1.5155 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 3.4289 0.8661 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9167 4.7283 1.2928 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9815 4.8776 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 5.9406 0.7126 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8516 6.1732 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 3.1792 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 3.4665 2.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 2.6454 0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 2.8265 -1.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9514 4.0020 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 5.0367 -2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 4.1386 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 5.3281 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 3.2170 -1.8181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2665 3.9624 -2.8076 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4046 4.4504 -3.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 3.1044 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 2.6718 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 3.5802 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 1.3376 -0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 0.3932 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1527 -0.2585 -0.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9712 0.8003 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2307 1.1177 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 2.0941 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6066 2.7998 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4266 3.7723 2.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0811 4.5245 3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3636 2.4940 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5832 1.5138 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 -0.6551 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -0.1402 -2.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -1.9366 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -2.9543 -0.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2690 -3.6753 -0.0949 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2375 -4.1992 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -4.8693 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 -3.9391 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -5.0280 -1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 -3.8703 -2.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -4.3891 -3.6286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1695 -5.6513 -3.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1606 -5.3314 -2.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0411 -4.6274 -1.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8571 -3.4391 -1.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7797 -2.3515 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -1.3340 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 -2.1268 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 -0.6915 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -2.9945 1.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7338 -3.5924 2.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6216 -2.6393 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -4.7170 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -2.2594 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 -1.5600 3.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 -2.3190 2.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -2.8144 1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8357 -4.2486 1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6507 -4.6153 2.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9185 -4.3532 3.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -6.0937 2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -2.0095 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 -1.5392 2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 -1.7422 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 -1.8816 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -1.4208 -1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8809 -1.6366 -2.3680 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2433 -1.3314 -3.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9391 -1.1996 -4.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -1.1922 -3.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 -0.2011 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 -0.4592 -1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 1.1540 -1.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 1.8177 -2.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0209 4.0491 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4696 2.9737 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5916 4.7664 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6495 4.1176 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9119 4.6537 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3264 2.6927 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5970 0.9726 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3560 2.1627 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1725 0.9320 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 3.1229 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 2.0090 3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9981 4.7461 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 4.9914 3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 5.8715 2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 4.1440 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 5.9924 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 6.8742 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 6.3428 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 7.1630 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 5.4616 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 2.0170 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 3.0162 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 1.9076 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 5.1461 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 5.5730 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 6.1944 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 2.4447 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 4.8758 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 4.3947 -4.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 5.4875 -3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 3.7153 -4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 3.0338 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 2.0973 -3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7255 3.5714 -4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 0.9484 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0298 0.8670 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7962 -1.0404 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4443 -0.6245 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5656 0.5772 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9640 2.3187 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1772 5.1134 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9326 5.1933 3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9166 3.8382 4.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0486 3.0472 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.3081 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 -2.6377 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 -2.9927 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 -3.7994 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 -5.3033 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 -3.9462 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 -5.6500 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 -4.6170 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -5.4089 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 -4.6857 -4.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 -3.6994 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 -6.3621 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 -6.0222 -4.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 -6.2588 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 -4.6118 -3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 -4.3142 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -5.3833 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -2.9764 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 -0.6737 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 -0.2842 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 -0.0839 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 -3.8452 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 -4.1637 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -2.4561 4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -1.7202 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -3.1141 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -5.6390 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -4.3201 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -5.0058 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -1.9391 3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -2.6872 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 -4.5363 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 -4.9286 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 -4.0885 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3828 -3.5258 4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 -5.2425 4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 -4.2498 3.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4773 -6.3492 3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8022 -6.3223 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -6.6732 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1819 -2.9726 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1970 -1.6232 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1696 -2.3341 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -1.0282 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 -2.7023 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3353 -1.5829 -4.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 1.8421 -3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 1.3932 -3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 2.8975 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 26 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
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59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
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77 79 1 0 0 0 0
75 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
82 5 1 0 0 0 0
39 32 1 0 0 0 0
54 49 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
3 89 1 6 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 6 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 6 0 0 0
11 98 1 6 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
22110 1 0 0 0 0
22111 1 0 0 0 0
22112 1 0 0 0 0
23113 1 6 0 0 0
24114 1 1 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 6 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
33125 1 0 0 0 0
34126 1 0 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
37129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 0 0 0 0
43132 1 1 0 0 0
44133 1 1 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
54148 1 6 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
59152 1 6 0 0 0
60153 1 1 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
62159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 6 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
68164 1 1 0 0 0
69165 1 0 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
70168 1 0 0 0 0
70169 1 0 0 0 0
70170 1 0 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
74173 1 0 0 0 0
75174 1 6 0 0 0
76175 1 0 0 0 0
76176 1 0 0 0 0
79177 1 0 0 0 0
83178 1 0 0 0 0
83179 1 0 0 0 0
83180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019975
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H97N9O14/c1-19-37(11)49-52(73)61-32-45(70)65(14)47(34(5)6)53(74)63-42(30-39-24-26-40(82-18)27-25-39)60(81)83-51(36(9)10)59(80)69-28-22-21-23-43(69)56(77)66(15)48(35(7)8)54(75)62-41(29-33(3)4)55(76)64(13)44(31-46(71)72)57(78)68(17)50(38(12)20-2)58(79)67(49)16/h24-27,33-38,41-44,47-51H,19-23,28-32H2,1-18H3,(H,61,73)(H,62,75)(H,63,74)(H,71,72)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-,51+/m0/s1
> <INCHI_KEY>
MHMIETPGIXSGTI-WDOHEIGZSA-N
> <FORMULA>
C60H97N9O14
> <MOLECULAR_WEIGHT>
1168.485
> <EXACT_MASS>
1167.715498839
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
125.59166013800746
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,9S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-3,21,27-tris(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
4.0683877443333385
> <ALOGPS_LOGS>
-5.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.762689474921888
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.34266438127126
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5066736414958335
> <JCHEM_POLAR_SURFACE_AREA>
281.99
> <JCHEM_REFRACTIVITY>
308.2751000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-3,21,27-triisopropyl-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-hexadecahydro-3H-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019975 (Clavariopsin I)
RDKit 3D
180182 0 0 0 0 0 0 0 0999 V2000
-6.9005 3.8850 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 3.8892 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 2.5282 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3778 1.6083 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 2.1046 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4436 1.9472 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2055 1.4705 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 2.3018 1.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 1.5155 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 3.4289 0.8661 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9167 4.7283 1.2928 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9815 4.8776 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 5.9406 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 6.1732 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 3.1792 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 3.4665 2.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 2.6454 0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 2.8265 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 4.0020 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 5.0367 -2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 4.1386 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 5.3281 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 3.2170 -1.8181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2665 3.9624 -2.8076 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4046 4.4504 -3.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 3.1044 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 2.6718 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 3.5802 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 1.3376 -0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 0.3932 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1527 -0.2585 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9712 0.8003 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2307 1.1177 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 2.0941 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6066 2.7998 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4266 3.7723 2.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0811 4.5245 3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3636 2.4940 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5832 1.5138 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 -0.6551 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -0.1402 -2.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -1.9366 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -2.9543 -0.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2690 -3.6753 -0.0949 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2375 -4.1992 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -4.8693 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 -3.9391 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -5.0280 -1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 -3.8703 -2.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -4.3891 -3.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -5.6513 -3.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -5.3314 -2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0411 -4.6274 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8571 -3.4391 -1.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7797 -2.3515 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -1.3340 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 -2.1268 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 -0.6915 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -2.9945 1.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7338 -3.5924 2.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6216 -2.6393 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -4.7170 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -2.2594 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 -1.5600 3.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 -2.3190 2.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -2.8144 1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8357 -4.2486 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6507 -4.6153 2.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9185 -4.3532 3.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -6.0937 2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -2.0095 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 -1.5392 2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 -1.7422 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 -1.8816 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -1.4208 -1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8809 -1.6366 -2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2433 -1.3314 -3.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019975 (Clavariopsin I)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.901 3.885 1.293 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.658 3.889 -0.191 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.268 2.528 -0.748 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.378 1.608 -0.422 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.878 2.105 -0.482 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.444 1.947 0.905 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.205 1.470 1.819 0.00 0.00 O+0 HETATM 8 N UNK 0 -3.151 2.302 1.377 0.00 0.00 N+0 HETATM 9 C UNK 0 -2.546 1.516 2.466 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.348 3.429 0.866 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.917 4.728 1.293 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.982 4.878 2.807 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.294 5.941 0.713 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.852 6.173 1.009 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.940 3.179 1.165 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.522 3.466 2.354 0.00 0.00 O+0 HETATM 17 N UNK 0 0.002 2.645 0.259 0.00 0.00 N+0 HETATM 18 C UNK 0 0.103 2.826 -1.159 0.00 0.00 C+0 HETATM 19 C UNK 0 0.951 4.002 -1.509 0.00 0.00 C+0 HETATM 20 O UNK 0 0.372 5.037 -2.040 0.00 0.00 O+0 HETATM 21 N UNK 0 2.333 4.139 -1.331 0.00 0.00 N+0 HETATM 22 C UNK 0 2.807 5.328 -0.584 0.00 0.00 C+0 HETATM 23 C UNK 0 3.377 3.217 -1.818 0.00 0.00 C+0 HETATM 24 C UNK 0 4.266 3.962 -2.808 0.00 0.00 C+0 HETATM 25 C UNK 0 3.405 4.450 -3.980 0.00 0.00 C+0 HETATM 26 C UNK 0 5.340 3.104 -3.420 0.00 0.00 C+0 HETATM 27 C UNK 0 4.134 2.672 -0.663 0.00 0.00 C+0 HETATM 28 O UNK 0 4.542 3.580 0.166 0.00 0.00 O+0 HETATM 29 N UNK 0 4.442 1.338 -0.376 0.00 0.00 N+0 HETATM 30 C UNK 0 5.266 0.393 -1.072 0.00 0.00 C+0 HETATM 31 C UNK 0 6.153 -0.259 -0.005 0.00 0.00 C+0 HETATM 32 C UNK 0 6.971 0.800 0.632 0.00 0.00 C+0 HETATM 33 C UNK 0 8.231 1.118 0.102 0.00 0.00 C+0 HETATM 34 C UNK 0 8.995 2.094 0.700 0.00 0.00 C+0 HETATM 35 C UNK 0 8.607 2.800 1.804 0.00 0.00 C+0 HETATM 36 O UNK 0 9.427 3.772 2.358 0.00 0.00 O+0 HETATM 37 C UNK 0 9.081 4.524 3.483 0.00 0.00 C+0 HETATM 38 C UNK 0 7.364 2.494 2.335 0.00 0.00 C+0 HETATM 39 C UNK 0 6.583 1.514 1.745 0.00 0.00 C+0 HETATM 40 C UNK 0 4.506 -0.655 -1.818 0.00 0.00 C+0 HETATM 41 O UNK 0 3.761 -0.140 -2.740 0.00 0.00 O+0 HETATM 42 O UNK 0 4.600 -1.937 -1.555 0.00 0.00 O+0 HETATM 43 C UNK 0 4.087 -2.954 -0.796 0.00 0.00 C+0 HETATM 44 C UNK 0 5.269 -3.675 -0.095 0.00 0.00 C+0 HETATM 45 C UNK 0 6.237 -4.199 -1.148 0.00 0.00 C+0 HETATM 46 C UNK 0 4.819 -4.869 0.692 0.00 0.00 C+0 HETATM 47 C UNK 0 3.398 -3.939 -1.664 0.00 0.00 C+0 HETATM 48 O UNK 0 4.072 -5.028 -1.957 0.00 0.00 O+0 HETATM 49 N UNK 0 2.119 -3.870 -2.223 0.00 0.00 N+0 HETATM 50 C UNK 0 2.032 -4.389 -3.629 0.00 0.00 C+0 HETATM 51 C UNK 0 1.169 -5.651 -3.455 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.161 -5.331 -2.856 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.041 -4.627 -1.489 0.00 0.00 C+0 HETATM 54 C UNK 0 0.857 -3.439 -1.730 0.00 0.00 C+0 HETATM 55 C UNK 0 0.780 -2.352 -0.781 0.00 0.00 C+0 HETATM 56 O UNK 0 1.516 -1.334 -1.133 0.00 0.00 O+0 HETATM 57 N UNK 0 0.104 -2.127 0.417 0.00 0.00 N+0 HETATM 58 C UNK 0 -0.298 -0.692 0.666 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.304 -2.994 1.476 0.00 0.00 C+0 HETATM 60 C UNK 0 0.734 -3.592 2.350 0.00 0.00 C+0 HETATM 61 C UNK 0 1.622 -2.639 3.092 0.00 0.00 C+0 HETATM 62 C UNK 0 1.534 -4.717 1.703 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.240 -2.259 2.413 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.665 -1.560 3.288 0.00 0.00 O+0 HETATM 65 N UNK 0 -2.639 -2.319 2.351 0.00 0.00 N+0 HETATM 66 C UNK 0 -3.438 -2.814 1.267 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.836 -4.249 1.363 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.651 -4.615 2.568 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.918 -4.353 3.863 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.019 -6.094 2.550 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.690 -2.010 1.208 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.115 -1.539 2.281 0.00 0.00 O+0 HETATM 73 N UNK 0 -5.433 -1.742 0.023 0.00 0.00 N+0 HETATM 74 C UNK 0 -6.892 -1.882 0.181 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.864 -1.421 -1.236 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.881 -1.637 -2.368 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.243 -1.331 -3.685 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.939 -1.200 -4.725 0.00 0.00 O+0 HETATM 79 O UNK 0 -3.880 -1.192 -3.786 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.071 -0.201 -1.369 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.768 -0.459 -1.450 0.00 0.00 O+0 HETATM 82 N UNK 0 -4.326 1.154 -1.436 0.00 0.00 N+0 HETATM 83 C UNK 0 -3.938 1.818 -2.736 0.00 0.00 C+0 HETATM 84 H UNK 0 -6.021 4.049 1.918 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.470 2.974 1.615 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.592 4.766 1.506 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.649 4.118 -0.660 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.912 4.654 -0.437 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.326 2.693 -1.879 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.597 0.973 -1.296 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.356 2.163 -0.249 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.173 0.932 0.433 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.316 3.123 -0.732 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.665 2.009 3.455 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.022 0.523 2.546 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.465 1.350 2.231 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.422 3.404 -0.264 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.998 4.746 0.978 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.002 4.991 3.283 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.508 5.872 2.952 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.662 4.144 3.252 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.424 5.992 -0.412 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.837 6.874 1.060 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.719 6.343 2.108 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.588 7.163 0.540 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.150 5.462 0.607 0.00 0.00 H+0 HETATM 107 H UNK 0 0.743 2.017 0.691 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.925 3.016 -1.558 0.00 0.00 H+0 HETATM 109 H UNK 0 0.458 1.908 -1.679 0.00 0.00 H+0 HETATM 110 H UNK 0 2.751 5.146 0.521 0.00 0.00 H+0 HETATM 111 H UNK 0 3.832 5.573 -0.799 0.00 0.00 H+0 HETATM 112 H UNK 0 2.103 6.194 -0.749 0.00 0.00 H+0 HETATM 113 H UNK 0 2.861 2.445 -2.420 0.00 0.00 H+0 HETATM 114 H UNK 0 4.735 4.876 -2.364 0.00 0.00 H+0 HETATM 115 H UNK 0 3.977 4.395 -4.931 0.00 0.00 H+0 HETATM 116 H UNK 0 3.096 5.487 -3.863 0.00 0.00 H+0 HETATM 117 H UNK 0 2.582 3.715 -4.071 0.00 0.00 H+0 HETATM 118 H UNK 0 6.177 3.034 -2.679 0.00 0.00 H+0 HETATM 119 H UNK 0 4.953 2.097 -3.613 0.00 0.00 H+0 HETATM 120 H UNK 0 5.726 3.571 -4.363 0.00 0.00 H+0 HETATM 121 H UNK 0 3.990 0.948 0.526 0.00 0.00 H+0 HETATM 122 H UNK 0 6.030 0.867 -1.758 0.00 0.00 H+0 HETATM 123 H UNK 0 6.796 -1.040 -0.405 0.00 0.00 H+0 HETATM 124 H UNK 0 5.444 -0.625 0.791 0.00 0.00 H+0 HETATM 125 H UNK 0 8.566 0.577 -0.769 0.00 0.00 H+0 HETATM 126 H UNK 0 9.964 2.319 0.277 0.00 0.00 H+0 HETATM 127 H UNK 0 8.177 5.113 3.232 0.00 0.00 H+0 HETATM 128 H UNK 0 9.933 5.193 3.747 0.00 0.00 H+0 HETATM 129 H UNK 0 8.917 3.838 4.346 0.00 0.00 H+0 HETATM 130 H UNK 0 7.049 3.047 3.205 0.00 0.00 H+0 HETATM 131 H UNK 0 5.621 1.308 2.198 0.00 0.00 H+0 HETATM 132 H UNK 0 3.476 -2.638 0.082 0.00 0.00 H+0 HETATM 133 H UNK 0 5.757 -2.993 0.600 0.00 0.00 H+0 HETATM 134 H UNK 0 6.008 -3.799 -2.151 0.00 0.00 H+0 HETATM 135 H UNK 0 6.235 -5.303 -1.217 0.00 0.00 H+0 HETATM 136 H UNK 0 7.292 -3.946 -0.843 0.00 0.00 H+0 HETATM 137 H UNK 0 5.641 -5.650 0.745 0.00 0.00 H+0 HETATM 138 H UNK 0 4.662 -4.617 1.779 0.00 0.00 H+0 HETATM 139 H UNK 0 3.954 -5.409 0.299 0.00 0.00 H+0 HETATM 140 H UNK 0 2.982 -4.686 -4.035 0.00 0.00 H+0 HETATM 141 H UNK 0 1.457 -3.699 -4.259 0.00 0.00 H+0 HETATM 142 H UNK 0 1.763 -6.362 -2.840 0.00 0.00 H+0 HETATM 143 H UNK 0 0.983 -6.022 -4.479 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.742 -6.259 -2.783 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.664 -4.612 -3.553 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.067 -4.314 -1.246 0.00 0.00 H+0 HETATM 147 H UNK 0 0.397 -5.383 -0.826 0.00 0.00 H+0 HETATM 148 H UNK 0 0.339 -2.976 -2.687 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.373 -0.674 0.949 0.00 0.00 H+0 HETATM 150 H UNK 0 0.265 -0.284 1.522 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.203 -0.084 -0.243 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.868 -3.845 1.024 0.00 0.00 H+0 HETATM 153 H UNK 0 0.193 -4.164 3.191 0.00 0.00 H+0 HETATM 154 H UNK 0 1.277 -2.456 4.106 0.00 0.00 H+0 HETATM 155 H UNK 0 1.870 -1.720 2.501 0.00 0.00 H+0 HETATM 156 H UNK 0 2.650 -3.114 3.233 0.00 0.00 H+0 HETATM 157 H UNK 0 0.922 -5.639 1.613 0.00 0.00 H+0 HETATM 158 H UNK 0 1.913 -4.320 0.768 0.00 0.00 H+0 HETATM 159 H UNK 0 2.394 -5.006 2.341 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.134 -1.939 3.219 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.944 -2.687 0.276 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.489 -4.536 0.479 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.965 -4.929 1.278 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.649 -4.088 2.564 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.383 -3.526 4.460 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.013 -5.242 4.563 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.827 -4.250 3.731 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.477 -6.349 3.551 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.802 -6.322 1.802 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.096 -6.673 2.392 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.182 -2.973 0.081 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.197 -1.623 1.210 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.476 -1.249 -0.489 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.170 -2.334 -1.437 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.771 -1.028 -2.287 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.185 -2.702 -2.399 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.335 -1.583 -4.540 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.816 1.842 -3.376 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.025 1.393 -3.142 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.695 2.898 -2.523 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 5 89 CONECT 4 3 90 91 92 CONECT 5 3 6 82 93 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 94 95 96 CONECT 10 8 11 15 97 CONECT 11 10 12 13 98 CONECT 12 11 99 100 101 CONECT 13 11 14 102 103 CONECT 14 13 104 105 106 CONECT 15 10 16 17 CONECT 16 15 CONECT 17 15 18 107 CONECT 18 17 19 108 109 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 110 111 112 CONECT 23 21 24 27 113 CONECT 24 23 25 26 114 CONECT 25 24 115 116 117 CONECT 26 24 118 119 120 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 121 CONECT 30 29 31 40 122 CONECT 31 30 32 123 124 CONECT 32 31 33 39 CONECT 33 32 34 125 CONECT 34 33 35 126 CONECT 35 34 36 38 CONECT 36 35 37 CONECT 37 36 127 128 129 CONECT 38 35 39 130 CONECT 39 38 32 131 CONECT 40 30 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 47 132 CONECT 44 43 45 46 133 CONECT 45 44 134 135 136 CONECT 46 44 137 138 139 CONECT 47 43 48 49 CONECT 48 47 CONECT 49 47 50 54 CONECT 50 49 51 140 141 CONECT 51 50 52 142 143 CONECT 52 51 53 144 145 CONECT 53 52 54 146 147 CONECT 54 53 55 49 148 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 59 CONECT 58 57 149 150 151 CONECT 59 57 60 63 152 CONECT 60 59 61 62 153 CONECT 61 60 154 155 156 CONECT 62 60 157 158 159 CONECT 63 59 64 65 CONECT 64 63 CONECT 65 63 66 160 CONECT 66 65 67 71 161 CONECT 67 66 68 162 163 CONECT 68 67 69 70 164 CONECT 69 68 165 166 167 CONECT 70 68 168 169 170 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 171 172 173 CONECT 75 73 76 80 174 CONECT 76 75 77 175 176 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 177 CONECT 80 75 81 82 CONECT 81 80 CONECT 82 80 83 5 CONECT 83 82 178 179 180 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 9 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 14 CONECT 106 14 CONECT 107 17 CONECT 108 18 CONECT 109 18 CONECT 110 22 CONECT 111 22 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 25 CONECT 118 26 CONECT 119 26 CONECT 120 26 CONECT 121 29 CONECT 122 30 CONECT 123 31 CONECT 124 31 CONECT 125 33 CONECT 126 34 CONECT 127 37 CONECT 128 37 CONECT 129 37 CONECT 130 38 CONECT 131 39 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 46 CONECT 139 46 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 52 CONECT 145 52 CONECT 146 53 CONECT 147 53 CONECT 148 54 CONECT 149 58 CONECT 150 58 CONECT 151 58 CONECT 152 59 CONECT 153 60 CONECT 154 61 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 62 CONECT 159 62 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 67 CONECT 164 68 CONECT 165 69 CONECT 166 69 CONECT 167 69 CONECT 168 70 CONECT 169 70 CONECT 170 70 CONECT 171 74 CONECT 172 74 CONECT 173 74 CONECT 174 75 CONECT 175 76 CONECT 176 76 CONECT 177 79 CONECT 178 83 CONECT 179 83 CONECT 180 83 MASTER 0 0 0 0 0 0 0 0 180 0 364 0 END SMILES for NP0019975 (Clavariopsin I)[H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019975 (Clavariopsin I)InChI=1S/C60H97N9O14/c1-19-37(11)49-52(73)61-32-45(70)65(14)47(34(5)6)53(74)63-42(30-39-24-26-40(82-18)27-25-39)60(81)83-51(36(9)10)59(80)69-28-22-21-23-43(69)56(77)66(15)48(35(7)8)54(75)62-41(29-33(3)4)55(76)64(13)44(31-46(71)72)57(78)68(17)50(38(12)20-2)58(79)67(49)16/h24-27,33-38,41-44,47-51H,19-23,28-32H2,1-18H3,(H,61,73)(H,62,75)(H,63,74)(H,71,72)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-,51+/m0/s1 3D Structure for NP0019975 (Clavariopsin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H97N9O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1168.4850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1167.71550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,9S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-3,21,27-tris(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,9S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-3,21,27-triisopropyl-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-hexadecahydro-3H-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H](OC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H97N9O14/c1-19-37(11)49-52(73)61-32-45(70)65(14)47(34(5)6)53(74)63-42(30-39-24-26-40(82-18)27-25-39)60(81)83-51(36(9)10)59(80)69-28-22-21-23-43(69)56(77)66(15)48(35(7)8)54(75)62-41(29-33(3)4)55(76)64(13)44(31-46(71)72)57(78)68(17)50(38(12)20-2)58(79)67(49)16/h24-27,33-38,41-44,47-51H,19-23,28-32H2,1-18H3,(H,61,73)(H,62,75)(H,63,74)(H,71,72)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MHMIETPGIXSGTI-WDOHEIGZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA025207 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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