Showing NP-Card for 3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid (NP0200710)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-04 19:36:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:42:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0200710 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid is found in Streptomyces olivaceus. Based on a literature review very few articles have been published on 3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
NP0200710
Mrv2104 05272323143D
164165 0 0 0 0 999 V2000
3.3140 -5.5326 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 -4.4019 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -3.1128 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -2.5740 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 -1.2523 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4970 -0.5326 -2.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6153 -1.4459 -2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0232 0.4996 -1.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9020 -0.0569 -0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1441 -1.0473 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4746 1.0741 0.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2443 2.1961 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4195 1.7314 -0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5707 1.2017 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9578 -0.0835 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1339 -0.5833 0.7912 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9942 -1.5317 -0.0442 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2895 -1.9452 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.1730 -3.6228 1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)3D SDF for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
NP0200710
Mrv2104 05272323143D
164165 0 0 0 0 999 V2000
3.3140 -5.5326 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 -4.4019 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -3.1128 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -2.5740 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 -1.2523 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4970 -0.5326 -2.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6153 -1.4459 -2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0232 0.4996 -1.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9020 -0.0569 -0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1441 -1.0473 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4746 1.0741 0.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2443 2.1961 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4195 1.7314 -0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5707 1.2017 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9578 -0.0835 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1339 -0.5833 0.7912 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9942 -1.5317 -0.0442 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2895 -1.9452 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0562 -2.6929 1.8764 N 0 0 1 0 0 0 0 0 0 0 0 0
15.0746 -3.4516 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7299 -3.9891 3.5910 N 0 0 2 0 0 0 0 0 0 0 0 0
16.1730 -3.6228 1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9422 1.2625 -0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 2.2777 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8426 2.6203 -2.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 2.9070 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 3.8454 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 4.4979 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 5.3694 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 6.1085 -0.8023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2659 7.6100 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 5.7083 0.6292 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1862 6.2914 1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 6.1188 0.9034 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4762 5.0067 0.5349 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0218 4.3067 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 5.5478 0.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0440 6.2628 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9350 4.3856 0.5561 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3167 4.4603 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5601 2.2815 -2.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 1.1628 -1.9527 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2682 1.3403 -3.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6104 0.9366 -0.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0641 0.5257 0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.3030 -6.7066 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4839 -6.8246 2.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -3.5362 0.5899 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5469 -4.8870 -0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7699 -5.9548 0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -5.0518 -0.6400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9914 -4.7399 0.3710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8796 -3.3161 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 -5.2777 -0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8631 -4.7834 -1.4134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6705 -5.8279 -2.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5702 -1.6006 2.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6911 -0.6196 2.7223 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7441 -1.2985 3.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2337 -0.0141 1.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1501 1.0334 1.7949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0271 -6.1546 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -5.1892 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 -6.1683 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 -2.3832 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 -3.2786 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -0.5775 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 0.0597 -3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 -2.0026 -3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4871 -0.8516 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 -2.1736 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6655 1.1837 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 -0.5893 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7252 -1.2835 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1809 -0.6468 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9748 -1.9869 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1362 0.6239 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6533 1.5401 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 2.7654 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6089 2.9003 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0866 0.9913 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7811 2.5867 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1253 1.9424 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3937 -0.8211 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7469 0.2565 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7588 -1.1061 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4118 -2.4311 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2533 -1.0512 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8720 -2.5733 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8978 -1.0699 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5978 -2.1796 2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4119 -4.6268 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7639 -4.2289 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 2.5736 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 4.1319 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 4.2544 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 5.5784 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 5.8555 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 7.9394 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 7.8657 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1497 8.1985 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 4.6315 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 7.2503 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 6.3591 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 7.0382 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 4.2883 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 3.6221 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 6.3036 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 7.0916 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 5.5942 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0408 6.6922 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4212 3.4271 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9242 3.6783 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0194 3.8410 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6374 5.3866 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6007 4.4169 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1734 3.7264 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9649 2.0624 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 1.2835 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 2.9738 -2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0524 2.5755 -3.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0081 0.2282 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0177 1.9437 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2704 0.1443 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2395 1.8290 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1287 1.9626 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 0.0068 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5568 -1.0485 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -1.7232 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8168 -3.0804 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5101 -4.6127 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3102 -5.2756 3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7825 -7.7422 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 -2.7666 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 -3.5347 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 -5.0129 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -6.2427 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 -4.4026 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -6.0934 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -5.1541 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -3.1574 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 -6.3766 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0954 -4.9495 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 -3.9240 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 -5.7204 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9882 -2.4280 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 -2.0132 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3345 0.1655 3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4254 -0.6111 3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8072 -0.7803 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4716 1.4586 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
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8 9 1 0 0 0 0
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53 54 1 0 0 0 0
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62 63 1 0 0 0 0
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51 70 1 0 0 0 0
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68 2 1 0 0 0 0
73 48 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
3 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 0 0 0 0
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10 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
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13 94 1 0 0 0 0
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17100 1 0 0 0 0
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18102 1 0 0 0 0
18103 1 0 0 0 0
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21105 1 0 0 0 0
21106 1 0 0 0 0
26107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 0 0 0 0
29110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
32115 1 0 0 0 0
33116 1 0 0 0 0
34117 1 0 0 0 0
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35119 1 0 0 0 0
36120 1 0 0 0 0
37121 1 0 0 0 0
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40126 1 0 0 0 0
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74164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0200710
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C([H])\C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C54H90N2O18/c1-32-16-12-13-20-49(67)73-51(35(4)17-11-9-7-8-10-14-23-56-53(55)70)36(5)19-15-18-33(2)43(60)26-39(58)24-38(57)25-40(72-50(68)30-48(65)66)27-41-28-46(63)52(69)54(71,74-41)31-47(64)34(3)21-22-42(59)37(6)45(62)29-44(32)61/h7-8,12-13,15-16,18-20,32,34-47,51-52,57-64,69,71H,9-11,14,17,21-31H2,1-6H3,(H,65,66)(H3,55,56,70)/b8-7+,16-12+,19-15+,20-13+,33-18+/t32-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43-,44-,45-,46-,47+,51-,52+,54-/s2
> <INCHI_KEY>
LLKMUSZUPKLZDW-ULBBMNQVNA-N
> <FORMULA>
C54H90N2O18
> <MOLECULAR_WEIGHT>
1055.31
> <EXACT_MASS>
1054.618864066
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
117.94745521419304
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1S,3R,5R,7S,9S,10E,12E,14S,15S,18E,20E,22S,23S,25S,26S,27S,30S,31R,33S,34R,35S)-15-[(2R,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_LOGP>
1.9623246810000023
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.947528298151576
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599391595870916
> <JCHEM_PKA_STRONGEST_BASIC>
-2.877437464918721
> <JCHEM_POLAR_SURFACE_AREA>
356.55
> <JCHEM_REFRACTIVITY>
279.89450000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S,3R,5R,7S,9S,10E,12E,14S,15S,18E,20E,22S,23S,25S,26S,27S,30S,31R,33S,34R,35S)-15-[(2R,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)PDB for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0200710 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 3.314 -5.533 -1.262 0.00 0.00 C+0 HETATM 2 C UNK 0 2.335 -4.402 -1.446 0.00 0.00 C+0 HETATM 3 C UNK 0 2.674 -3.113 -1.649 0.00 0.00 C+0 HETATM 4 C UNK 0 4.000 -2.574 -1.854 0.00 0.00 C+0 HETATM 5 C UNK 0 4.213 -1.252 -1.944 0.00 0.00 C+0 HETATM 6 C UNK 0 5.497 -0.533 -2.341 0.00 0.00 C+0 HETATM 7 C UNK 0 6.615 -1.446 -2.854 0.00 0.00 C+0 HETATM 8 C UNK 0 6.023 0.500 -1.300 0.00 0.00 C+0 HETATM 9 C UNK 0 6.902 -0.057 -0.136 0.00 0.00 C+0 HETATM 10 C UNK 0 6.144 -1.047 0.755 0.00 0.00 C+0 HETATM 11 C UNK 0 7.475 1.074 0.763 0.00 0.00 C+0 HETATM 12 C UNK 0 8.244 2.196 0.040 0.00 0.00 C+0 HETATM 13 C UNK 0 9.419 1.731 -0.826 0.00 0.00 C+0 HETATM 14 C UNK 0 10.571 1.202 -0.018 0.00 0.00 C+0 HETATM 15 C UNK 0 10.958 -0.084 0.006 0.00 0.00 C+0 HETATM 16 C UNK 0 12.134 -0.583 0.791 0.00 0.00 C+0 HETATM 17 C UNK 0 12.994 -1.532 -0.044 0.00 0.00 C+0 HETATM 18 C UNK 0 14.290 -1.945 0.651 0.00 0.00 C+0 HETATM 19 N UNK 0 14.056 -2.693 1.876 0.00 0.00 N+0 HETATM 20 C UNK 0 15.075 -3.452 2.393 0.00 0.00 C+0 HETATM 21 N UNK 0 14.730 -3.989 3.591 0.00 0.00 N+0 HETATM 22 O UNK 0 16.173 -3.623 1.887 0.00 0.00 O+0 HETATM 23 O UNK 0 4.942 1.262 -0.723 0.00 0.00 O+0 HETATM 24 C UNK 0 4.451 2.278 -1.475 0.00 0.00 C+0 HETATM 25 O UNK 0 4.843 2.620 -2.580 0.00 0.00 O+0 HETATM 26 C UNK 0 3.340 2.907 -0.734 0.00 0.00 C+0 HETATM 27 C UNK 0 2.587 3.845 -1.327 0.00 0.00 C+0 HETATM 28 C UNK 0 1.475 4.498 -0.683 0.00 0.00 C+0 HETATM 29 C UNK 0 0.691 5.369 -1.332 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.529 6.109 -0.802 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.266 7.610 -0.957 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.008 5.708 0.629 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.186 6.291 1.657 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.469 6.119 0.903 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.476 5.007 0.535 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.022 4.307 -0.625 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.923 5.548 0.323 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.044 6.263 -1.031 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.935 4.386 0.556 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.317 4.460 1.948 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.244 4.367 -0.261 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.160 3.732 -1.660 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.553 2.307 -1.754 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.560 2.281 -2.927 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.572 1.163 -1.953 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.268 1.340 -3.195 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.610 0.937 -0.845 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.064 0.526 0.540 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.509 1.681 1.160 0.00 0.00 O+0 HETATM 50 O UNK 0 -7.049 -0.472 0.376 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.490 -0.890 1.633 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.186 -1.660 1.399 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.262 -3.094 0.819 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.974 -3.877 1.805 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.639 -4.984 1.381 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.382 -5.586 0.340 0.00 0.00 O+0 HETATM 57 C UNK 0 -7.709 -5.346 2.375 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.303 -6.707 2.198 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.840 -7.659 1.598 0.00 0.00 O+0 HETATM 60 O UNK 0 -9.484 -6.825 2.842 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.801 -3.536 0.590 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.547 -4.887 -0.091 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.770 -5.955 0.830 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.112 -5.052 -0.640 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.991 -4.740 0.371 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.880 -3.316 0.514 0.00 0.00 O+0 HETATM 67 C UNK 0 0.388 -5.278 -0.034 0.00 0.00 C+0 HETATM 68 C UNK 0 0.863 -4.783 -1.413 0.00 0.00 C+0 HETATM 69 O UNK 0 0.671 -5.828 -2.368 0.00 0.00 O+0 HETATM 70 C UNK 0 -7.570 -1.601 2.430 0.00 0.00 C+0 HETATM 71 C UNK 0 -8.691 -0.620 2.722 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.744 -1.299 3.413 0.00 0.00 O+0 HETATM 73 C UNK 0 -9.234 -0.014 1.420 0.00 0.00 C+0 HETATM 74 O UNK 0 -10.150 1.033 1.795 0.00 0.00 O+0 HETATM 75 H UNK 0 3.027 -6.155 -0.406 0.00 0.00 H+0 HETATM 76 H UNK 0 4.334 -5.189 -1.063 0.00 0.00 H+0 HETATM 77 H UNK 0 3.344 -6.168 -2.155 0.00 0.00 H+0 HETATM 78 H UNK 0 1.871 -2.383 -1.740 0.00 0.00 H+0 HETATM 79 H UNK 0 4.812 -3.279 -2.012 0.00 0.00 H+0 HETATM 80 H UNK 0 3.373 -0.578 -1.802 0.00 0.00 H+0 HETATM 81 H UNK 0 5.197 0.060 -3.211 0.00 0.00 H+0 HETATM 82 H UNK 0 6.285 -2.003 -3.735 0.00 0.00 H+0 HETATM 83 H UNK 0 7.487 -0.852 -3.154 0.00 0.00 H+0 HETATM 84 H UNK 0 6.945 -2.174 -2.102 0.00 0.00 H+0 HETATM 85 H UNK 0 6.665 1.184 -1.869 0.00 0.00 H+0 HETATM 86 H UNK 0 7.760 -0.589 -0.565 0.00 0.00 H+0 HETATM 87 H UNK 0 6.725 -1.284 1.646 0.00 0.00 H+0 HETATM 88 H UNK 0 5.181 -0.647 1.065 0.00 0.00 H+0 HETATM 89 H UNK 0 5.975 -1.987 0.227 0.00 0.00 H+0 HETATM 90 H UNK 0 8.136 0.624 1.511 0.00 0.00 H+0 HETATM 91 H UNK 0 6.653 1.540 1.325 0.00 0.00 H+0 HETATM 92 H UNK 0 7.549 2.765 -0.584 0.00 0.00 H+0 HETATM 93 H UNK 0 8.609 2.900 0.800 0.00 0.00 H+0 HETATM 94 H UNK 0 9.087 0.991 -1.567 0.00 0.00 H+0 HETATM 95 H UNK 0 9.781 2.587 -1.402 0.00 0.00 H+0 HETATM 96 H UNK 0 11.125 1.942 0.554 0.00 0.00 H+0 HETATM 97 H UNK 0 10.394 -0.821 -0.563 0.00 0.00 H+0 HETATM 98 H UNK 0 12.747 0.257 1.146 0.00 0.00 H+0 HETATM 99 H UNK 0 11.759 -1.106 1.678 0.00 0.00 H+0 HETATM 100 H UNK 0 12.412 -2.431 -0.296 0.00 0.00 H+0 HETATM 101 H UNK 0 13.253 -1.051 -0.995 0.00 0.00 H+0 HETATM 102 H UNK 0 14.872 -2.573 -0.032 0.00 0.00 H+0 HETATM 103 H UNK 0 14.898 -1.070 0.901 0.00 0.00 H+0 HETATM 104 H UNK 0 13.598 -2.180 2.614 0.00 0.00 H+0 HETATM 105 H UNK 0 15.412 -4.627 3.994 0.00 0.00 H+0 HETATM 106 H UNK 0 13.764 -4.229 3.744 0.00 0.00 H+0 HETATM 107 H UNK 0 3.159 2.574 0.284 0.00 0.00 H+0 HETATM 108 H UNK 0 2.805 4.132 -2.356 0.00 0.00 H+0 HETATM 109 H UNK 0 1.290 4.254 0.362 0.00 0.00 H+0 HETATM 110 H UNK 0 0.908 5.578 -2.382 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.334 5.856 -1.505 0.00 0.00 H+0 HETATM 112 H UNK 0 0.575 7.939 -0.331 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.015 7.866 -1.996 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.150 8.198 -0.684 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.920 4.632 0.774 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.156 7.250 1.511 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.604 6.359 1.968 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.702 7.038 0.366 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.474 4.288 1.363 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.681 3.622 -0.859 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.105 6.304 1.101 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.336 7.092 -1.091 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.830 5.594 -1.870 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.041 6.692 -1.172 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.421 3.427 0.450 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.924 3.678 2.384 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.019 3.841 0.305 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.637 5.387 -0.348 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.601 4.417 -2.305 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.173 3.726 -2.074 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.965 2.062 -0.865 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.128 1.284 -3.065 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.729 2.974 -2.760 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.052 2.575 -3.867 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.008 0.228 -2.075 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.018 1.944 -3.063 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.270 0.144 -1.202 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.239 1.829 -0.754 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.129 1.963 1.861 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.185 0.007 2.188 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.557 -1.048 0.742 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.686 -1.723 2.375 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.817 -3.080 -0.129 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.510 -4.613 2.232 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.310 -5.276 3.388 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.783 -7.742 2.661 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.334 -2.767 -0.040 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.292 -3.535 1.563 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.228 -5.013 -0.939 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.692 -6.243 0.668 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.014 -4.403 -1.516 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.993 -6.093 -0.972 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.252 -5.154 1.350 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.311 -3.157 1.285 0.00 0.00 H+0 HETATM 155 H UNK 0 0.358 -6.377 -0.014 0.00 0.00 H+0 HETATM 156 H UNK 0 1.095 -4.949 0.737 0.00 0.00 H+0 HETATM 157 H UNK 0 0.264 -3.924 -1.750 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.227 -5.720 -2.725 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.988 -2.428 1.853 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.169 -2.013 3.362 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.335 0.166 3.397 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.425 -0.611 3.585 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.807 -0.780 0.888 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.472 1.459 0.981 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 68 CONECT 3 2 4 78 CONECT 4 3 5 79 CONECT 5 4 6 80 CONECT 6 5 7 8 81 CONECT 7 6 82 83 84 CONECT 8 6 9 23 85 CONECT 9 8 10 11 86 CONECT 10 9 87 88 89 CONECT 11 9 12 90 91 CONECT 12 11 13 92 93 CONECT 13 12 14 94 95 CONECT 14 13 15 96 CONECT 15 14 16 97 CONECT 16 15 17 98 99 CONECT 17 16 18 100 101 CONECT 18 17 19 102 103 CONECT 19 18 20 104 CONECT 20 19 21 22 CONECT 21 20 105 106 CONECT 22 20 CONECT 23 8 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 107 CONECT 27 26 28 108 CONECT 28 27 29 109 CONECT 29 28 30 110 CONECT 30 29 31 32 111 CONECT 31 30 112 113 114 CONECT 32 30 33 34 115 CONECT 33 32 116 CONECT 34 32 35 117 118 CONECT 35 34 36 37 119 CONECT 36 35 120 CONECT 37 35 38 39 121 CONECT 38 37 122 123 124 CONECT 39 37 40 41 125 CONECT 40 39 126 CONECT 41 39 42 127 128 CONECT 42 41 43 129 130 CONECT 43 42 44 45 131 CONECT 44 43 132 133 134 CONECT 45 43 46 47 135 CONECT 46 45 136 CONECT 47 45 48 137 138 CONECT 48 47 49 50 73 CONECT 49 48 139 CONECT 50 48 51 CONECT 51 50 52 70 140 CONECT 52 51 53 141 142 CONECT 53 52 54 61 143 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 144 145 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 146 CONECT 61 53 62 147 148 CONECT 62 61 63 64 149 CONECT 63 62 150 CONECT 64 62 65 151 152 CONECT 65 64 66 67 153 CONECT 66 65 154 CONECT 67 65 68 155 156 CONECT 68 67 69 2 157 CONECT 69 68 158 CONECT 70 51 71 159 160 CONECT 71 70 72 73 161 CONECT 72 71 162 CONECT 73 71 74 48 163 CONECT 74 73 164 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 3 CONECT 79 4 CONECT 80 5 CONECT 81 6 CONECT 82 7 CONECT 83 7 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 10 CONECT 90 11 CONECT 91 11 CONECT 92 12 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 16 CONECT 99 16 CONECT 100 17 CONECT 101 17 CONECT 102 18 CONECT 103 18 CONECT 104 19 CONECT 105 21 CONECT 106 21 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 30 CONECT 112 31 CONECT 113 31 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 34 CONECT 119 35 CONECT 120 36 CONECT 121 37 CONECT 122 38 CONECT 123 38 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 41 CONECT 129 42 CONECT 130 42 CONECT 131 43 CONECT 132 44 CONECT 133 44 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 47 CONECT 138 47 CONECT 139 49 CONECT 140 51 CONECT 141 52 CONECT 142 52 CONECT 143 53 CONECT 144 57 CONECT 145 57 CONECT 146 60 CONECT 147 61 CONECT 148 61 CONECT 149 62 CONECT 150 63 CONECT 151 64 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 70 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 74 MASTER 0 0 0 0 0 0 0 0 164 0 330 0 END 3D PDB for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)SMILES for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C([H])\C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)InChI=1/C54H90N2O18/c1-32-16-12-13-20-49(67)73-51(35(4)17-11-9-7-8-10-14-23-56-53(55)70)36(5)19-15-18-33(2)43(60)26-39(58)24-38(57)25-40(72-50(68)30-48(65)66)27-41-28-46(63)52(69)54(71,74-41)31-47(64)34(3)21-22-42(59)37(6)45(62)29-44(32)61/h7-8,12-13,15-16,18-20,32,34-47,51-52,57-64,69,71H,9-11,14,17,21-31H2,1-6H3,(H,65,66)(H3,55,56,70)/b8-7+,16-12+,19-15+,20-13+,33-18+/t32-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43-,44-,45-,46-,47+,51-,52+,54-/s2 Structure for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
3D Structure for NP0200710 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H90N2O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1055.3100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1054.61886 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1S,3R,5R,7S,9S,10E,12E,14S,15S,18E,20E,22S,23S,25S,26S,27S,30S,31R,33S,34R,35S)-15-[(2R,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1S,3R,5R,7S,9S,10E,12E,14S,15S,18E,20E,22S,23S,25S,26S,27S,30S,31R,33S,34R,35S)-15-[(2R,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C([H])\C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C54H90N2O18/c1-32-16-12-13-20-49(67)73-51(35(4)17-11-9-7-8-10-14-23-56-53(55)70)36(5)19-15-18-33(2)43(60)26-39(58)24-38(57)25-40(72-50(68)30-48(65)66)27-41-28-46(63)52(69)54(71,74-41)31-47(64)34(3)21-22-42(59)37(6)45(62)29-44(32)61/h7-8,12-13,15-16,18-20,32,34-47,51-52,57-64,69,71H,9-11,14,17,21-31H2,1-6H3,(H,65,66)(H3,55,56,70)/b8-7+,16-12+,19-15+,20-13+,33-18+/t32-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43-,44-,45-,46-,47+,51-,52+,54-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LLKMUSZUPKLZDW-ULBBMNQVNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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