Showing NP-Card for Brasilinolide A (NP0023625)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:41:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023625 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brasilinolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brasilinolide A is found in Nocardia brasiliensis. Brasilinolide A was first documented in 1997 (PMID: 9510911). Based on a literature review very few articles have been published on 3-{[(1R,17Z,30S,31R,32S)-14-(3,5-dihydroxy-7-{[(2S,4R,5S,6R)-5-hydroxy-6-methyl-4-(pentanoyloxy)oxan-2-yl]oxy}-4,6-dimethyloctan-2-yl)-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]Tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023625 (Brasilinolide A)
Mrv1652307042108193D
179182 0 0 0 0 999 V2000
14.9293 1.9426 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1963 2.7376 1.4890 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1164 3.7910 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7438 3.1918 1.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5655 2.3436 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4022 2.3250 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4518 1.5566 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1287 0.6890 -0.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8173 1.0312 -1.6685 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6559 0.5296 -0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9541 -0.4692 -1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5912 -0.3164 -1.5423 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1262 -0.2299 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -1.4468 -0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2652 -2.7454 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 -1.2203 -0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9493 -1.1834 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -2.2939 0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3845 -2.1844 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 -2.5927 0.0553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0635 -2.9853 -1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 -1.7387 0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2603 -1.2391 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 -0.9082 -0.4951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1328 -1.6845 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 -1.8778 -2.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -1.1152 -2.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0171 -3.2132 -3.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 -4.3303 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0868 -4.4310 -0.9909 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9006 -5.7314 -0.8664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0590 -6.0183 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -5.5562 -1.6126 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1808 -4.8971 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7456 -5.9131 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 -4.1220 -1.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5295 -4.7324 -1.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4029 -6.0972 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0554 -4.2807 0.0647 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6681 -2.8982 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8304 -2.8302 -0.9741 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7286 -4.0351 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6669 -1.6155 -0.7512 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7398 -1.8849 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9007 -0.3972 -0.3210 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9045 0.5446 0.3572 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1050 0.3724 -0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5568 1.8587 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5283 2.3101 1.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1964 2.3550 0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4589 3.6197 0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1263 4.3433 1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 3.3541 1.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2032 4.5846 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6406 5.6153 1.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 6.7537 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 6.8274 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6813 7.8796 2.0021 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2278 8.9569 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2177 8.8047 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 10.1199 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7304 4.3069 0.9726 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0802 4.1356 -0.3745 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5895 4.2985 -0.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0947 3.4407 0.6839 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4587 3.8151 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 1.9696 0.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0019 1.4489 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 1.5879 -0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1142 0.2778 -1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1133 0.1594 -2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4186 1.6056 2.3551 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7862 1.0945 2.7958 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6468 0.4551 4.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2138 0.0803 1.7564 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5531 -0.1833 1.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1406 -0.0847 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9041 -1.1902 0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2134 -1.9327 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2016 -0.7581 -0.5878 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2776 -1.0111 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8745 1.4302 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1684 1.1563 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6211 2.6071 3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1781 3.2806 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2133 2.1199 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2102 4.5466 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3492 4.3592 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0049 4.0262 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5806 2.6026 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9239 0.8080 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7497 2.1319 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7206 0.6342 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9723 1.3083 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 0.6631 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9134 0.1805 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8872 -1.2406 -3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 0.4575 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 -1.4948 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5598 -3.5174 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 -2.6385 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4991 -3.2057 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 -0.2410 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 -2.0835 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 -3.2314 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6750 -1.1391 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7664 -2.6600 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -2.7566 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 -3.6098 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 -3.8888 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -2.5836 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 -0.3736 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 -0.9007 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -2.1086 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3181 -0.4166 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2753 -5.1807 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6450 -3.5654 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 -6.5083 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0468 -4.9444 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6007 -6.5470 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -4.1706 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 -5.8960 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 -4.1354 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2072 -3.0504 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1595 -4.3545 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0500 -6.5058 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2523 -4.2203 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7802 -5.0289 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8569 -2.2149 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0084 -2.6649 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4020 -2.7408 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7980 -3.7263 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5124 -4.7751 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7300 -4.5550 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1738 -1.3733 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6008 -2.6768 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1604 -0.6902 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4753 0.1893 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9340 0.4899 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 3.3837 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3724 2.3305 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 1.5121 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4194 4.3052 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 4.3940 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0432 3.2172 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 2.4356 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 4.8604 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4944 7.5455 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 8.3084 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9318 10.2430 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2859 5.1396 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 3.3222 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 3.2253 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 4.9831 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 5.3637 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 4.2480 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2916 3.7201 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 4.6523 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 1.3488 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 2.3569 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 0.5311 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -0.9096 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 0.6491 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 0.6284 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1124 2.3321 3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6549 0.8118 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4608 1.9652 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7819 1.0675 4.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6105 -0.8453 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6386 -0.9633 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -1.8770 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6513 -1.2513 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9817 -2.6944 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3128 -2.4296 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3971 -1.4116 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0984 -1.0778 -0.2937 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
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
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14 15 1 0 0 0 0
14 16 1 0 0 0 0
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16 18 1 0 0 0 0
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12 95 1 1 0 0 0
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13 98 1 0 0 0 0
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15102 1 0 0 0 0
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17104 1 0 0 0 0
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20109 1 1 0 0 0
21110 1 0 0 0 0
22111 1 1 0 0 0
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23113 1 0 0 0 0
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24115 1 1 0 0 0
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33123 1 0 0 0 0
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36126 1 0 0 0 0
36127 1 0 0 0 0
37128 1 6 0 0 0
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39130 1 0 0 0 0
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40132 1 0 0 0 0
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80178 1 6 0 0 0
81179 1 0 0 0 0
M END
3D MOL for NP0023625 (Brasilinolide A)
RDKit 3D
179182 0 0 0 0 0 0 0 0999 V2000
14.9293 1.9426 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1963 2.7376 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1164 3.7910 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7438 3.1918 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5655 2.3436 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4022 2.3250 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4518 1.5566 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1287 0.6890 -0.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8173 1.0312 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6559 0.5296 -0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9541 -0.4692 -1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5912 -0.3164 -1.5423 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1262 -0.2299 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -1.4468 -0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2652 -2.7454 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 -1.2203 -0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9493 -1.1834 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -2.2939 0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3845 -2.1844 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 -2.5927 0.0553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0635 -2.9853 -1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 -1.7387 0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2603 -1.2391 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
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80178 1 6
81179 1 0
M END
3D SDF for NP0023625 (Brasilinolide A)
Mrv1652307042108193D
179182 0 0 0 0 999 V2000
14.9293 1.9426 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1963 2.7376 1.4890 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1164 3.7910 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7438 3.1918 1.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5655 2.3436 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4022 2.3250 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4518 1.5566 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1287 0.6890 -0.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8173 1.0312 -1.6685 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6559 0.5296 -0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9541 -0.4692 -1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5912 -0.3164 -1.5423 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1262 -0.2299 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -1.4468 -0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2652 -2.7454 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 -1.2203 -0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9493 -1.1834 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -2.2939 0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3845 -2.1844 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 -2.5927 0.0553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0635 -2.9853 -1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 -1.7387 0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2603 -1.2391 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 -0.9082 -0.4951 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0947 3.4407 0.6839 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4587 3.8151 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 1.9696 0.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3173 1.5879 -0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1142 0.2778 -1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1133 0.1594 -2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1406 -0.0847 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9041 -1.1902 0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2134 -1.9327 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2016 -0.7581 -0.5878 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2776 -1.0111 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8745 1.4302 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1684 1.1563 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6211 2.6071 3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1781 3.2806 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2133 2.1199 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2102 4.5466 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3492 4.3592 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0049 4.0262 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5806 2.6026 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9239 0.8080 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7497 2.1319 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7206 0.6342 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9723 1.3083 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 0.6631 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9134 0.1805 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8872 -1.2406 -3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 0.4575 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 -1.4948 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5598 -3.5174 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 -2.6385 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4991 -3.2057 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 -0.2410 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 -2.0835 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 -3.2314 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6750 -1.1391 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7664 -2.6600 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -2.7566 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 -3.6098 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 -3.8888 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -2.5836 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 -0.3736 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 -0.9007 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -2.1086 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3181 -0.4166 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 -3.3112 -4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -5.1807 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1417 -4.6427 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 -3.5654 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 -6.5083 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -5.5816 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 -4.9444 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6007 -6.5470 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -4.1706 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 -5.8960 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 -4.1354 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2072 -3.0504 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1595 -4.3545 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0500 -6.5058 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2523 -4.2203 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7802 -5.0289 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8569 -2.2149 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0084 -2.6649 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4020 -2.7408 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7980 -3.7263 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5124 -4.7751 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7300 -4.5550 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1738 -1.3733 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6008 -2.6768 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1604 -0.6902 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4753 0.1893 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9340 0.4899 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 3.3837 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3724 2.3305 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 1.5121 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4194 4.3052 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 4.3940 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0432 3.2172 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 2.4356 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 4.8604 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4944 7.5455 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 8.3084 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9318 10.2430 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2859 5.1396 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 3.3222 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 3.2253 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 4.9831 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 5.3637 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 4.2480 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2916 3.7201 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 4.6523 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 1.3488 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 2.3569 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 0.5311 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -0.9096 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 0.6491 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 0.6284 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1124 2.3321 3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6549 0.8118 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4608 1.9652 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7819 1.0675 4.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6105 -0.8453 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6386 -0.9633 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -1.8770 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6513 -1.2513 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9817 -2.6944 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3128 -2.4296 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3971 -1.4116 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0984 -1.0778 -0.2937 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
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
54 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
49 72 1 0 0 0 0
72 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
10 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 8 1 0 0 0 0
70 24 1 0 0 0 0
75 46 1 0 0 0 0
69 67 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
8 91 1 6 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 1 0 0 0
12 95 1 1 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
14 99 1 1 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
16103 1 1 0 0 0
17104 1 0 0 0 0
18105 1 6 0 0 0
19106 1 0 0 0 0
19107 1 0 0 0 0
19108 1 0 0 0 0
20109 1 1 0 0 0
21110 1 0 0 0 0
22111 1 1 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
24115 1 1 0 0 0
28116 1 0 0 0 0
29117 1 0 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 6 0 0 0
32121 1 0 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 1 0 0 0
35125 1 0 0 0 0
36126 1 0 0 0 0
36127 1 0 0 0 0
37128 1 6 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
40133 1 0 0 0 0
41134 1 6 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
42137 1 0 0 0 0
43138 1 6 0 0 0
44139 1 0 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
47142 1 0 0 0 0
49143 1 1 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
51146 1 6 0 0 0
52147 1 0 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
54150 1 6 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
61153 1 0 0 0 0
62154 1 0 0 0 0
62155 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
65160 1 1 0 0 0
66161 1 0 0 0 0
67162 1 1 0 0 0
69163 1 6 0 0 0
70164 1 1 0 0 0
71165 1 0 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
72168 1 0 0 0 0
72169 1 0 0 0 0
73170 1 1 0 0 0
74171 1 0 0 0 0
75172 1 1 0 0 0
76173 1 0 0 0 0
78174 1 6 0 0 0
79175 1 0 0 0 0
79176 1 0 0 0 0
79177 1 0 0 0 0
80178 1 6 0 0 0
81179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023625
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C([H])=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])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/b17-11-/t28-,29+,30-,31-,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44-,49+,50-,51+,52+,53+,54-,55-,56-,57+/m1/s1
> <INCHI_KEY>
MVSIZSYJQDRVAV-ADVFOKLMSA-N
> <FORMULA>
C57H98O24
> <MOLECULAR_WEIGHT>
1167.387
> <EXACT_MASS>
1166.644804036
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
125.0781904292395
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3R,5S,9S,10R,12R,13R,14S,17Z,20R,22R,24S,27R,28S,30S,31R,32S)-14-[(3S,4R,5S,6R,7S)-3,5-dihydroxy-7-{[(2S,4R,5S,6R)-5-hydroxy-6-methyl-4-(pentanoyloxy)oxan-2-yl]oxy}-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
0.27
> <JCHEM_LOGP>
0.9670706626666623
> <ALOGPS_LOGS>
-3.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.94483984482793
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8458382755436644
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9955213341188776
> <JCHEM_POLAR_SURFACE_AREA>
399.18000000000006
> <JCHEM_REFRACTIVITY>
286.70279999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3R,5S,9S,10R,12R,13R,14S,17Z,20R,22R,24S,27R,28S,30S,31R,32S)-14-[(3S,4R,5S,6R,7S)-3,5-dihydroxy-7-{[(2S,4R,5S,6R)-5-hydroxy-6-methyl-4-(pentanoyloxy)oxan-2-yl]oxy}-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023625 (Brasilinolide A)
RDKit 3D
179182 0 0 0 0 0 0 0 0999 V2000
14.9293 1.9426 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1963 2.7376 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1164 3.7910 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7438 3.1918 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5655 2.3436 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4022 2.3250 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4518 1.5566 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1287 0.6890 -0.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8173 1.0312 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6559 0.5296 -0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9541 -0.4692 -1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5912 -0.3164 -1.5423 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1262 -0.2299 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -1.4468 -0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2652 -2.7454 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 -1.2203 -0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9493 -1.1834 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -2.2939 0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3845 -2.1844 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 -2.5927 0.0553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0635 -2.9853 -1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 -1.7387 0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2603 -1.2391 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 -0.9082 -0.4951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1328 -1.6845 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 -1.8778 -2.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -1.1152 -2.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0171 -3.2132 -3.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 -4.3303 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0868 -4.4310 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 -5.7314 -0.8664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0590 -6.0183 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -5.5562 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1808 -4.8971 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7456 -5.9131 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 -4.1220 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5295 -4.7324 -1.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4029 -6.0972 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0554 -4.2807 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6681 -2.8982 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8304 -2.8302 -0.9741 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7286 -4.0351 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6669 -1.6155 -0.7512 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7398 -1.8849 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9007 -0.3972 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9045 0.5446 0.3572 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1050 0.3724 -0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5568 1.8587 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5283 2.3101 1.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1964 2.3550 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 3.6197 0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1263 4.3433 1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 3.3541 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 4.5846 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6406 5.6153 1.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 6.7537 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 6.8274 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6813 7.8796 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2278 8.9569 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2177 8.8047 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 10.1199 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7304 4.3069 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 4.1356 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 4.2985 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 3.4407 0.6839 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4587 3.8151 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 1.9696 0.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0019 1.4489 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 1.5879 -0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1142 0.2778 -1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1133 0.1594 -2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4186 1.6056 2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023625 (Brasilinolide A)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 14.929 1.943 2.766 0.00 0.00 C+0 HETATM 2 C UNK 0 15.196 2.738 1.489 0.00 0.00 C+0 HETATM 3 C UNK 0 14.116 3.791 1.391 0.00 0.00 C+0 HETATM 4 C UNK 0 12.744 3.192 1.353 0.00 0.00 C+0 HETATM 5 C UNK 0 12.566 2.344 0.167 0.00 0.00 C+0 HETATM 6 O UNK 0 13.402 2.325 -0.739 0.00 0.00 O+0 HETATM 7 O UNK 0 11.452 1.557 0.064 0.00 0.00 O+0 HETATM 8 C UNK 0 11.129 0.689 -0.998 0.00 0.00 C+0 HETATM 9 C UNK 0 9.817 1.031 -1.669 0.00 0.00 C+0 HETATM 10 C UNK 0 8.656 0.530 -0.860 0.00 0.00 C+0 HETATM 11 O UNK 0 7.954 -0.469 -1.503 0.00 0.00 O+0 HETATM 12 C UNK 0 6.591 -0.316 -1.542 0.00 0.00 C+0 HETATM 13 C UNK 0 6.126 -0.230 -2.965 0.00 0.00 C+0 HETATM 14 C UNK 0 5.891 -1.447 -0.800 0.00 0.00 C+0 HETATM 15 C UNK 0 6.265 -2.745 -1.458 0.00 0.00 C+0 HETATM 16 C UNK 0 4.370 -1.220 -0.748 0.00 0.00 C+0 HETATM 17 O UNK 0 3.949 -1.183 -2.061 0.00 0.00 O+0 HETATM 18 C UNK 0 3.771 -2.294 0.100 0.00 0.00 C+0 HETATM 19 C UNK 0 4.385 -2.184 1.482 0.00 0.00 C+0 HETATM 20 C UNK 0 2.356 -2.593 0.055 0.00 0.00 C+0 HETATM 21 O UNK 0 2.063 -2.985 -1.291 0.00 0.00 O+0 HETATM 22 C UNK 0 1.264 -1.739 0.473 0.00 0.00 C+0 HETATM 23 C UNK 0 1.260 -1.239 1.900 0.00 0.00 C+0 HETATM 24 C UNK 0 0.469 -0.908 -0.495 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.133 -1.685 -1.435 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.983 -1.878 -2.402 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.863 -1.115 -2.952 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.017 -3.213 -3.066 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.740 -4.330 -2.440 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.087 -4.431 -0.991 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.901 -5.731 -0.866 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.059 -6.018 0.472 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.192 -5.556 -1.613 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.181 -4.897 -0.644 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.746 -5.913 0.107 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.160 -4.122 -1.472 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.529 -4.732 -1.285 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.403 -6.097 -1.268 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.055 -4.281 0.065 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.668 -2.898 -0.019 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.830 -2.830 -0.974 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.729 -4.035 -0.905 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.667 -1.615 -0.751 0.00 0.00 C+0 HETATM 44 O UNK 0 -10.740 -1.885 0.117 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.901 -0.397 -0.321 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.905 0.545 0.357 0.00 0.00 C+0 HETATM 47 O UNK 0 -11.105 0.372 -0.375 0.00 0.00 O+0 HETATM 48 O UNK 0 -9.557 1.859 0.240 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.528 2.310 1.020 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.196 2.355 0.304 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.459 3.620 0.698 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.126 4.343 1.681 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.036 3.354 1.116 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.203 4.585 0.842 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.641 5.615 1.703 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.197 6.754 1.170 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.292 6.827 -0.088 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.681 7.880 2.002 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.228 8.957 1.139 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.218 8.805 -0.096 0.00 0.00 O+0 HETATM 61 O UNK 0 -6.745 10.120 1.671 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.730 4.307 0.973 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.080 4.136 -0.375 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.590 4.298 -0.321 0.00 0.00 C+0 HETATM 65 C UNK 0 0.095 3.441 0.684 0.00 0.00 C+0 HETATM 66 O UNK 0 1.459 3.815 0.683 0.00 0.00 O+0 HETATM 67 C UNK 0 0.057 1.970 0.427 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.002 1.449 -0.405 0.00 0.00 O+0 HETATM 69 C UNK 0 0.317 1.588 -0.892 0.00 0.00 C+0 HETATM 70 C UNK 0 1.114 0.278 -1.108 0.00 0.00 C+0 HETATM 71 C UNK 0 1.113 0.159 -2.648 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.419 1.606 2.355 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.786 1.095 2.796 0.00 0.00 C+0 HETATM 74 O UNK 0 -9.647 0.455 4.010 0.00 0.00 O+0 HETATM 75 C UNK 0 -10.214 0.080 1.756 0.00 0.00 C+0 HETATM 76 O UNK 0 -11.553 -0.183 1.968 0.00 0.00 O+0 HETATM 77 O UNK 0 9.141 -0.085 0.324 0.00 0.00 O+0 HETATM 78 C UNK 0 9.904 -1.190 0.010 0.00 0.00 C+0 HETATM 79 C UNK 0 10.213 -1.933 1.307 0.00 0.00 C+0 HETATM 80 C UNK 0 11.202 -0.758 -0.588 0.00 0.00 C+0 HETATM 81 O UNK 0 12.278 -1.011 0.259 0.00 0.00 O+0 HETATM 82 H UNK 0 15.874 1.430 3.022 0.00 0.00 H+0 HETATM 83 H UNK 0 14.168 1.156 2.562 0.00 0.00 H+0 HETATM 84 H UNK 0 14.621 2.607 3.573 0.00 0.00 H+0 HETATM 85 H UNK 0 16.178 3.281 1.612 0.00 0.00 H+0 HETATM 86 H UNK 0 15.213 2.120 0.596 0.00 0.00 H+0 HETATM 87 H UNK 0 14.210 4.547 2.207 0.00 0.00 H+0 HETATM 88 H UNK 0 14.349 4.359 0.445 0.00 0.00 H+0 HETATM 89 H UNK 0 12.005 4.026 1.310 0.00 0.00 H+0 HETATM 90 H UNK 0 12.581 2.603 2.300 0.00 0.00 H+0 HETATM 91 H UNK 0 11.924 0.808 -1.756 0.00 0.00 H+0 HETATM 92 H UNK 0 9.750 2.132 -1.727 0.00 0.00 H+0 HETATM 93 H UNK 0 9.721 0.634 -2.693 0.00 0.00 H+0 HETATM 94 H UNK 0 7.972 1.308 -0.537 0.00 0.00 H+0 HETATM 95 H UNK 0 6.371 0.663 -1.035 0.00 0.00 H+0 HETATM 96 H UNK 0 6.913 0.181 -3.657 0.00 0.00 H+0 HETATM 97 H UNK 0 5.887 -1.241 -3.401 0.00 0.00 H+0 HETATM 98 H UNK 0 5.258 0.458 -3.083 0.00 0.00 H+0 HETATM 99 H UNK 0 6.286 -1.495 0.252 0.00 0.00 H+0 HETATM 100 H UNK 0 6.560 -3.517 -0.687 0.00 0.00 H+0 HETATM 101 H UNK 0 7.216 -2.639 -2.064 0.00 0.00 H+0 HETATM 102 H UNK 0 5.499 -3.206 -2.075 0.00 0.00 H+0 HETATM 103 H UNK 0 4.208 -0.241 -0.225 0.00 0.00 H+0 HETATM 104 H UNK 0 3.866 -2.083 -2.417 0.00 0.00 H+0 HETATM 105 H UNK 0 4.291 -3.231 -0.332 0.00 0.00 H+0 HETATM 106 H UNK 0 4.675 -1.139 1.737 0.00 0.00 H+0 HETATM 107 H UNK 0 3.766 -2.660 2.265 0.00 0.00 H+0 HETATM 108 H UNK 0 5.331 -2.757 1.483 0.00 0.00 H+0 HETATM 109 H UNK 0 2.246 -3.610 0.582 0.00 0.00 H+0 HETATM 110 H UNK 0 2.393 -3.889 -1.479 0.00 0.00 H+0 HETATM 111 H UNK 0 0.424 -2.584 0.649 0.00 0.00 H+0 HETATM 112 H UNK 0 1.922 -0.374 2.063 0.00 0.00 H+0 HETATM 113 H UNK 0 0.235 -0.901 2.152 0.00 0.00 H+0 HETATM 114 H UNK 0 1.468 -2.109 2.551 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.318 -0.417 0.213 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.283 -3.311 -4.135 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.275 -5.181 -2.927 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.142 -4.643 -0.453 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.645 -3.565 -0.633 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.262 -6.508 -1.369 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.315 -5.582 0.979 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.047 -4.944 -2.521 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.601 -6.547 -1.952 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.619 -4.171 0.008 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.326 -5.896 1.002 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.906 -4.135 -2.559 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.207 -3.050 -1.193 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.160 -4.354 -2.116 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.050 -6.506 -2.076 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.252 -4.220 0.829 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.780 -5.029 0.455 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.857 -2.215 -0.345 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.008 -2.665 1.030 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.402 -2.741 -2.012 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.798 -3.726 -1.087 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.512 -4.775 -1.701 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.730 -4.555 0.052 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.174 -1.373 -1.731 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.601 -2.677 0.659 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.160 -0.690 0.426 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.475 0.189 -1.162 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.934 0.490 -1.344 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.776 3.384 1.275 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.372 2.330 -0.794 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.535 1.512 0.588 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.419 4.305 -0.195 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.542 4.394 2.473 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.043 3.217 2.228 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.609 2.436 0.686 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.385 4.860 -0.222 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.494 7.545 2.675 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.867 8.308 2.625 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.932 10.243 2.662 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.286 5.140 1.548 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.633 3.322 1.517 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.433 3.225 -0.873 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.464 4.983 -1.015 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.414 5.364 0.003 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.208 4.248 -1.345 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.292 3.720 1.687 0.00 0.00 H+0 HETATM 161 H UNK 0 1.605 4.652 0.165 0.00 0.00 H+0 HETATM 162 H UNK 0 0.143 1.349 1.336 0.00 0.00 H+0 HETATM 163 H UNK 0 0.380 2.357 -1.691 0.00 0.00 H+0 HETATM 164 H UNK 0 2.118 0.531 -0.826 0.00 0.00 H+0 HETATM 165 H UNK 0 1.205 -0.910 -2.946 0.00 0.00 H+0 HETATM 166 H UNK 0 2.019 0.649 -3.078 0.00 0.00 H+0 HETATM 167 H UNK 0 0.243 0.628 -3.100 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.112 2.332 3.155 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.655 0.812 2.380 0.00 0.00 H+0 HETATM 170 H UNK 0 -10.461 1.965 2.848 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.782 1.067 4.797 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.611 -0.845 1.946 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.639 -0.963 2.543 0.00 0.00 H+0 HETATM 174 H UNK 0 9.374 -1.877 -0.693 0.00 0.00 H+0 HETATM 175 H UNK 0 10.651 -1.251 2.054 0.00 0.00 H+0 HETATM 176 H UNK 0 10.982 -2.694 1.053 0.00 0.00 H+0 HETATM 177 H UNK 0 9.313 -2.430 1.722 0.00 0.00 H+0 HETATM 178 H UNK 0 11.397 -1.412 -1.490 0.00 0.00 H+0 HETATM 179 H UNK 0 13.098 -1.078 -0.294 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 87 88 CONECT 4 3 5 89 90 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 80 91 CONECT 9 8 10 92 93 CONECT 10 9 11 77 94 CONECT 11 10 12 CONECT 12 11 13 14 95 CONECT 13 12 96 97 98 CONECT 14 12 15 16 99 CONECT 15 14 100 101 102 CONECT 16 14 17 18 103 CONECT 17 16 104 CONECT 18 16 19 20 105 CONECT 19 18 106 107 108 CONECT 20 18 21 22 109 CONECT 21 20 110 CONECT 22 20 23 24 111 CONECT 23 22 112 113 114 CONECT 24 22 25 70 115 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 116 CONECT 29 28 30 117 CONECT 30 29 31 118 119 CONECT 31 30 32 33 120 CONECT 32 31 121 CONECT 33 31 34 122 123 CONECT 34 33 35 36 124 CONECT 35 34 125 CONECT 36 34 37 126 127 CONECT 37 36 38 39 128 CONECT 38 37 129 CONECT 39 37 40 130 131 CONECT 40 39 41 132 133 CONECT 41 40 42 43 134 CONECT 42 41 135 136 137 CONECT 43 41 44 45 138 CONECT 44 43 139 CONECT 45 43 46 140 141 CONECT 46 45 47 48 75 CONECT 47 46 142 CONECT 48 46 49 CONECT 49 48 50 72 143 CONECT 50 49 51 144 145 CONECT 51 50 52 53 146 CONECT 52 51 147 CONECT 53 51 54 148 149 CONECT 54 53 55 62 150 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 151 152 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 153 CONECT 62 54 63 154 155 CONECT 63 62 64 156 157 CONECT 64 63 65 158 159 CONECT 65 64 66 67 160 CONECT 66 65 161 CONECT 67 65 68 69 162 CONECT 68 67 69 CONECT 69 68 70 67 163 CONECT 70 69 71 24 164 CONECT 71 70 165 166 167 CONECT 72 49 73 168 169 CONECT 73 72 74 75 170 CONECT 74 73 171 CONECT 75 73 76 46 172 CONECT 76 75 173 CONECT 77 10 78 CONECT 78 77 79 80 174 CONECT 79 78 175 176 177 CONECT 80 78 81 8 178 CONECT 81 80 179 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 13 CONECT 99 14 CONECT 100 15 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 17 CONECT 105 18 CONECT 106 19 CONECT 107 19 CONECT 108 19 CONECT 109 20 CONECT 110 21 CONECT 111 22 CONECT 112 23 CONECT 113 23 CONECT 114 23 CONECT 115 24 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 33 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 36 CONECT 128 37 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 40 CONECT 133 40 CONECT 134 41 CONECT 135 42 CONECT 136 42 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 45 CONECT 141 45 CONECT 142 47 CONECT 143 49 CONECT 144 50 CONECT 145 50 CONECT 146 51 CONECT 147 52 CONECT 148 53 CONECT 149 53 CONECT 150 54 CONECT 151 58 CONECT 152 58 CONECT 153 61 CONECT 154 62 CONECT 155 62 CONECT 156 63 CONECT 157 63 CONECT 158 64 CONECT 159 64 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 69 CONECT 164 70 CONECT 165 71 CONECT 166 71 CONECT 167 71 CONECT 168 72 CONECT 169 72 CONECT 170 73 CONECT 171 74 CONECT 172 75 CONECT 173 76 CONECT 174 78 CONECT 175 79 CONECT 176 79 CONECT 177 79 CONECT 178 80 CONECT 179 81 MASTER 0 0 0 0 0 0 0 0 179 0 364 0 END SMILES for NP0023625 (Brasilinolide A)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C([H])=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])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0023625 (Brasilinolide A)InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/b17-11-/t28-,29+,30-,31-,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44-,49+,50-,51+,52+,53+,54-,55-,56-,57+/m1/s1 3D Structure for NP0023625 (Brasilinolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H98O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1167.3870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1166.64480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,3R,5S,9S,10R,12R,13R,14S,17Z,20R,22R,24S,27R,28S,30S,31R,32S)-14-[(3S,4R,5S,6R,7S)-3,5-dihydroxy-7-{[(2S,4R,5S,6R)-5-hydroxy-6-methyl-4-(pentanoyloxy)oxan-2-yl]oxy}-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1R,3R,5S,9S,10R,12R,13R,14S,17Z,20R,22R,24S,27R,28S,30S,31R,32S)-14-[(3S,4R,5S,6R,7S)-3,5-dihydroxy-7-{[(2S,4R,5S,6R)-5-hydroxy-6-methyl-4-(pentanoyloxy)oxan-2-yl]oxy}-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC(=O)O[C@@H]1C[C@@H](OC(C)C(C)C(O)C(C)C(O)C(C)C2OC(=O)\C=C/CC(O)CC(O)CC(O)CCC(C)C(O)C[C@]3(O)O[C@@H](C[C@H](O)[C@H]3O)CC(O)CC(CCCC(O)C3OC3C2C)OC(=O)CC(O)=O)O[C@H](C)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/b17-11-/t28?,29?,30?,31?,32?,33?,34-,35?,36?,37?,38?,39?,40-,41?,42+,43?,44-,49+,50?,51?,52+,53?,54?,55?,56-,57+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MVSIZSYJQDRVAV-ADVFOKLMSA-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 | NPA019615 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8526765 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101934633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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