Showing NP-Card for 17-O-methylniphimycin (NP0017452)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:09:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:25:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017452 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 17-O-methylniphimycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 17-O-methylniphimycin is found in Streptomyces sp. IMB7-145. 17-O-methylniphimycin was first documented in 2018 (PMID: 29308897). Based on a literature review very few articles have been published on 3-{[(1S,3S,5R,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017452 (17-O-methylniphimycin)
Mrv1652307042107263D
186187 0 0 0 0 999 V2000
14.0101 -2.9954 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9620 -1.6084 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9107 -0.8819 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6690 -1.3882 0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9608 0.5090 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4926 1.4401 0.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4307 2.8592 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0299 3.3569 0.0199 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2326 2.6481 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 2.0180 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3288 1.3195 -1.7439 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9536 1.8816 -1.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1271 1.7616 -0.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7712 2.3561 -0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9967 3.8350 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8586 2.3848 0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4370 1.1373 0.9868 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5038 0.2912 1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 0.2171 0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2911 -0.8898 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 -2.1174 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6705 -2.5014 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5932 -3.1371 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7713 -2.8187 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 -4.4909 -0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5301 -4.3226 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -5.3798 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -6.5288 0.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6379 -7.6030 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 -7.1345 0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.5919 -6.1163 0.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3686 -7.4195 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1032 -5.4089 -0.4648 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.2272 -4.0765 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1574 -3.6300 0.6714 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.6693 -2.3644 1.3319 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7331 -2.5906 2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3911 -1.1267 0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.2479 -0.1471 0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9199 0.2616 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0251 1.1852 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2122 1.9966 -0.4386 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3272 3.3999 0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.8169 5.6895 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3470 6.6899 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1413 8.1343 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8676 7.1855 -0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9959 4.2102 -0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.5859 6.1353 0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 4.2369 1.3218 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.8011 4.8551 0.8842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0807 5.9066 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 3.5678 0.8715 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3458 3.9713 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0437 0.6252 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 0.6365 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 0.8963 -0.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8261 0.2869 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5640 -0.7666 -1.9258 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0481 -3.6048 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.9222 -3.1990 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3398 -1.1388 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6161 0.7154 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5606 1.2030 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9456 1.3181 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9411 3.5335 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0356 2.9871 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4940 3.2535 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0491 4.4613 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5552 2.6251 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7325 2.0218 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8527 1.3228 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 0.2213 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0831 2.9825 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3993 1.4552 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0762 0.6687 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7127 2.2233 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 1.8808 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 4.3785 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2576 3.8594 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8061 4.2831 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4181 2.9792 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 3.0750 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 1.4356 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 -0.0709 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -0.6343 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 0.8842 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1599 -0.0747 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 -3.3140 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 -2.3686 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9729 -3.7652 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -4.8590 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1839 -3.3632 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8971 -7.3316 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6071 0.4477 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 1.9507 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 1.0331 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 0.0130 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -0.6487 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8520 2.0111 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4041 0.4215 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4647 -1.3095 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6749 -1.4184 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0017452 (17-O-methylniphimycin)
RDKit 3D
186187 0 0 0 0 0 0 0 0999 V2000
14.0101 -2.9954 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9620 -1.6084 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9107 -0.8819 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6690 -1.3882 0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9608 0.5090 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4926 1.4401 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4307 2.8592 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0299 3.3569 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2326 2.6481 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 2.0180 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3288 1.3195 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9536 1.8816 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1271 1.7616 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
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23113 1 1
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76180 1 0
77181 1 0
77182 1 0
78183 1 6
79184 1 0
80185 1 1
81186 1 0
M END
3D SDF for NP0017452 (17-O-methylniphimycin)
Mrv1652307042107263D
186187 0 0 0 0 999 V2000
14.0101 -2.9954 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9620 -1.6084 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9107 -0.8819 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6690 -1.3882 0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9608 0.5090 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4926 1.4401 0.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4307 2.8592 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0299 3.3569 0.0199 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2326 2.6481 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 2.0180 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3288 1.3195 -1.7439 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9536 1.8816 -1.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1271 1.7616 -0.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7712 2.3561 -0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9967 3.8350 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8586 2.3848 0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4370 1.1373 0.9868 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5038 0.2912 1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 0.2171 0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2911 -0.8898 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 -2.1174 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6705 -2.5014 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5932 -3.1371 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7713 -2.8187 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 -4.4909 -0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6777 -5.3759 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -4.3226 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -5.3798 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -6.5288 0.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6379 -7.6030 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0369 3.5678 0.8715 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3458 3.9713 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2477 2.8314 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 1.5586 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 0.6252 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 0.6365 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 0.8963 -0.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8261 0.2869 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6922 2.0051 -1.8951 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4503 0.7097 -2.0753 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7795 0.7900 -1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7848 -0.4504 -1.3331 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5640 -0.7666 -1.9258 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0481 -3.6048 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1469 -3.2742 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9222 -3.1990 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3398 -1.1388 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1173 -1.9946 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6161 0.7154 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5606 1.2030 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9456 1.3181 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9411 3.5335 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0356 2.9871 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4940 3.2535 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0491 4.4613 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5552 2.6251 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7325 2.0218 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8527 1.3228 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 0.2213 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0831 2.9825 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3993 1.4552 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0762 0.6687 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7127 2.2233 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 1.8808 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 4.3785 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2576 3.8594 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8061 4.2831 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4181 2.9792 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 3.0750 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 1.4356 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 -0.0709 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -0.6343 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 0.8842 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1599 -0.0747 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 -3.3140 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 -2.3686 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 -2.1915 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 -3.7652 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -4.8590 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1680 -5.9825 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 -3.3632 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 -5.4105 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 -6.3117 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -7.3316 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 -7.8071 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 -8.5754 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 -7.8602 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 -7.3698 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 -5.1687 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -6.4054 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6965 -6.6009 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 -3.9955 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0247 -5.3502 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4699 -8.0604 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 -7.8798 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -7.4431 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -5.1853 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6548 -6.5258 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7746 -4.2572 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 -3.3113 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2324 -3.3280 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5930 -5.0207 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1159 -4.4737 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9516 -4.6503 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2221 -3.0773 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7047 -3.2324 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 -2.2518 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6827 -2.5029 2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3538 -1.3133 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7084 -0.6149 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2543 1.3065 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 0.3244 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 -0.3500 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1944 1.6036 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3947 3.7126 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1685 3.4057 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7231 4.3864 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2609 8.0411 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2404 8.8106 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0585 9.9719 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 4.8448 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 3.1874 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 4.3813 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 6.4554 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 4.6243 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 3.1264 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 3.8658 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 6.6199 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 5.1918 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 6.0504 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 6.8775 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 5.5627 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2741 2.9794 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 4.7084 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 3.3861 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 1.2300 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 -0.1012 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 0.4477 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 1.9507 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 1.0331 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 0.0130 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -0.6487 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3610 2.8562 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8520 2.0111 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4041 0.4215 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9985 0.6516 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4647 -1.3095 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6749 -1.4184 -2.6818 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
13 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
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 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
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
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
58 59 2 0 0 0 0
58 60 1 0 0 0 0
53 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 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
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
51 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
75 19 1 0 0 0 0
80 47 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
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 6 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
16106 1 0 0 0 0
16107 1 0 0 0 0
17108 1 1 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 6 0 0 0
23113 1 1 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 1 0 0 0
26118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 0 0 0 0
29121 1 1 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 1 0 0 0
32126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
34129 1 6 0 0 0
35130 1 0 0 0 0
36131 1 1 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
38135 1 6 0 0 0
39136 1 0 0 0 0
40137 1 0 0 0 0
40138 1 0 0 0 0
41139 1 0 0 0 0
41140 1 0 0 0 0
42141 1 1 0 0 0
43142 1 0 0 0 0
43143 1 0 0 0 0
43144 1 0 0 0 0
44145 1 6 0 0 0
45146 1 0 0 0 0
46147 1 0 0 0 0
46148 1 0 0 0 0
49149 1 0 0 0 0
49150 1 0 0 0 0
49151 1 0 0 0 0
51152 1 6 0 0 0
52153 1 0 0 0 0
52154 1 0 0 0 0
53155 1 6 0 0 0
57156 1 0 0 0 0
57157 1 0 0 0 0
60158 1 0 0 0 0
61159 1 0 0 0 0
61160 1 0 0 0 0
62161 1 1 0 0 0
63162 1 0 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
65165 1 6 0 0 0
66166 1 0 0 0 0
67167 1 1 0 0 0
68168 1 0 0 0 0
68169 1 0 0 0 0
68170 1 0 0 0 0
69171 1 1 0 0 0
70172 1 0 0 0 0
71173 1 0 0 0 0
72174 1 0 0 0 0
73175 1 0 0 0 0
74176 1 0 0 0 0
75177 1 6 0 0 0
76178 1 0 0 0 0
76179 1 0 0 0 0
76180 1 0 0 0 0
77181 1 0 0 0 0
77182 1 0 0 0 0
78183 1 6 0 0 0
79184 1 0 0 0 0
80185 1 1 0 0 0
81186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017452
> <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@@](OC([H])([H])[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])(O[H])[C@]([H])(C(=O)O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([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(=N\C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C([H])([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])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61)62-9)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78-10,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H3,61,62,63)/b12-11+,20-16-,21-17-,25-22-/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53+,56-,57+,60-/m0/s1
> <INCHI_KEY>
RLSMFTAMWBMTGW-IEXJXWCNSA-N
> <FORMULA>
C60H105N3O18
> <MOLECULAR_WEIGHT>
1156.503
> <EXACT_MASS>
1155.739313553
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
129.66139391332598
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1S,3S,5R,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
2.39
> <JCHEM_LOGP>
2.0141064155487984
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.488850083504502
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093224936446347
> <JCHEM_PKA_STRONGEST_BASIC>
11.846002438169894
> <JCHEM_POLAR_SURFACE_AREA>
361.07000000000005
> <JCHEM_REFRACTIVITY>
310.4492999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S,3S,5R,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017452 (17-O-methylniphimycin)
RDKit 3D
186187 0 0 0 0 0 0 0 0999 V2000
14.0101 -2.9954 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9620 -1.6084 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9107 -0.8819 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6690 -1.3882 0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9608 0.5090 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4926 1.4401 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4307 2.8592 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0299 3.3569 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2326 2.6481 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 2.0180 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3288 1.3195 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9536 1.8816 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1271 1.7616 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 2.3561 -0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9967 3.8350 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8586 2.3848 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 1.1373 0.9868 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5038 0.2912 1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 0.2171 0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2911 -0.8898 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 -2.1174 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6705 -2.5014 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5932 -3.1371 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7713 -2.8187 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 -4.4909 -0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6777 -5.3759 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -4.3226 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -5.3798 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -6.5288 0.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6379 -7.6030 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 -7.1345 0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9987 -7.8705 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -6.1163 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -5.8907 -0.1903 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5689 -4.5663 -0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0702 -5.9789 0.4580 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3686 -7.4195 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1032 -5.4089 -0.4648 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1053 -6.3739 -0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8120 -4.2066 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2272 -4.0765 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1574 -3.6300 0.6714 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5697 -3.5869 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017452 (17-O-methylniphimycin)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 14.010 -2.995 0.428 0.00 0.00 C+0 HETATM 2 N UNK 0 13.962 -1.608 0.071 0.00 0.00 N+0 HETATM 3 C UNK 0 12.911 -0.882 0.143 0.00 0.00 C+0 HETATM 4 N UNK 0 11.669 -1.388 0.590 0.00 0.00 N+0 HETATM 5 N UNK 0 12.961 0.509 -0.242 0.00 0.00 N+0 HETATM 6 C UNK 0 13.493 1.440 0.681 0.00 0.00 C+0 HETATM 7 C UNK 0 13.431 2.859 0.217 0.00 0.00 C+0 HETATM 8 C UNK 0 12.030 3.357 0.020 0.00 0.00 C+0 HETATM 9 C UNK 0 11.233 2.648 -0.988 0.00 0.00 C+0 HETATM 10 C UNK 0 10.096 2.018 -0.699 0.00 0.00 C+0 HETATM 11 C UNK 0 9.329 1.319 -1.744 0.00 0.00 C+0 HETATM 12 C UNK 0 7.954 1.882 -1.898 0.00 0.00 C+0 HETATM 13 C UNK 0 7.127 1.762 -0.604 0.00 0.00 C+0 HETATM 14 C UNK 0 5.771 2.356 -0.821 0.00 0.00 C+0 HETATM 15 C UNK 0 5.997 3.835 -1.215 0.00 0.00 C+0 HETATM 16 C UNK 0 4.859 2.385 0.336 0.00 0.00 C+0 HETATM 17 C UNK 0 4.437 1.137 0.987 0.00 0.00 C+0 HETATM 18 C UNK 0 5.504 0.291 1.587 0.00 0.00 C+0 HETATM 19 C UNK 0 3.577 0.217 0.123 0.00 0.00 C+0 HETATM 20 O UNK 0 3.291 -0.890 0.932 0.00 0.00 O+0 HETATM 21 C UNK 0 2.826 -2.117 0.692 0.00 0.00 C+0 HETATM 22 O UNK 0 1.671 -2.501 1.101 0.00 0.00 O+0 HETATM 23 C UNK 0 3.593 -3.137 -0.055 0.00 0.00 C+0 HETATM 24 C UNK 0 3.771 -2.819 -1.522 0.00 0.00 C+0 HETATM 25 C UNK 0 2.882 -4.491 -0.021 0.00 0.00 C+0 HETATM 26 O UNK 0 3.678 -5.376 -0.743 0.00 0.00 O+0 HETATM 27 C UNK 0 1.530 -4.323 -0.651 0.00 0.00 C+0 HETATM 28 C UNK 0 0.740 -5.380 -0.763 0.00 0.00 C+0 HETATM 29 C UNK 0 0.801 -6.529 0.162 0.00 0.00 C+0 HETATM 30 C UNK 0 1.638 -7.603 -0.511 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.578 -7.135 0.397 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.999 -7.870 -0.711 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.592 -6.116 0.824 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.685 -5.891 -0.190 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.569 -4.566 -0.638 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.070 -5.979 0.458 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.369 -7.420 0.824 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.103 -5.409 -0.465 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.105 -6.374 -0.725 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.812 -4.207 0.089 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.227 -4.077 -0.432 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.157 -3.630 0.671 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.570 -3.587 0.198 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.669 -2.364 1.332 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.733 -2.591 2.735 0.00 0.00 O+0 HETATM 46 C UNK 0 -8.391 -1.127 0.946 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.602 -0.143 0.145 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.248 -0.147 0.426 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.920 0.262 1.690 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.025 1.185 0.327 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.212 1.997 -0.439 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.327 3.400 0.126 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.481 4.397 -0.602 0.00 0.00 C+0 HETATM 54 O UNK 0 -6.817 5.689 -0.073 0.00 0.00 O+0 HETATM 55 C UNK 0 -7.347 6.690 -0.868 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.534 6.431 -2.097 0.00 0.00 O+0 HETATM 57 C UNK 0 -7.675 7.999 -0.283 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.141 8.134 -0.160 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.868 7.186 -0.545 0.00 0.00 O+0 HETATM 60 O UNK 0 -9.722 9.260 0.360 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.996 4.210 -0.365 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.578 4.746 0.968 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.586 6.135 0.914 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.198 4.237 1.322 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.163 4.626 0.317 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.558 5.819 -0.321 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.801 4.855 0.884 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.081 5.907 0.065 0.00 0.00 C+0 HETATM 69 C UNK 0 0.037 3.568 0.872 0.00 0.00 C+0 HETATM 70 O UNK 0 1.346 3.971 0.980 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.248 2.831 -0.413 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.602 1.559 -0.401 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.044 0.625 0.558 0.00 0.00 C+0 HETATM 74 C UNK 0 1.249 0.637 0.809 0.00 0.00 C+0 HETATM 75 C UNK 0 2.270 0.896 -0.241 0.00 0.00 C+0 HETATM 76 C UNK 0 1.826 0.287 -1.580 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.692 2.005 -1.895 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.450 0.710 -2.075 0.00 0.00 C+0 HETATM 79 O UNK 0 -9.780 0.790 -1.737 0.00 0.00 O+0 HETATM 80 C UNK 0 -7.785 -0.450 -1.333 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.564 -0.767 -1.926 0.00 0.00 O+0 HETATM 82 H UNK 0 14.048 -3.605 -0.483 0.00 0.00 H+0 HETATM 83 H UNK 0 13.147 -3.274 1.085 0.00 0.00 H+0 HETATM 84 H UNK 0 14.922 -3.199 1.053 0.00 0.00 H+0 HETATM 85 H UNK 0 11.340 -1.139 1.541 0.00 0.00 H+0 HETATM 86 H UNK 0 11.117 -1.995 -0.041 0.00 0.00 H+0 HETATM 87 H UNK 0 12.616 0.715 -1.173 0.00 0.00 H+0 HETATM 88 H UNK 0 14.561 1.203 0.929 0.00 0.00 H+0 HETATM 89 H UNK 0 12.946 1.318 1.648 0.00 0.00 H+0 HETATM 90 H UNK 0 13.941 3.534 0.950 0.00 0.00 H+0 HETATM 91 H UNK 0 14.036 2.987 -0.737 0.00 0.00 H+0 HETATM 92 H UNK 0 11.494 3.253 1.001 0.00 0.00 H+0 HETATM 93 H UNK 0 12.049 4.461 -0.154 0.00 0.00 H+0 HETATM 94 H UNK 0 11.555 2.625 -2.039 0.00 0.00 H+0 HETATM 95 H UNK 0 9.732 2.022 0.317 0.00 0.00 H+0 HETATM 96 H UNK 0 9.853 1.323 -2.720 0.00 0.00 H+0 HETATM 97 H UNK 0 9.203 0.221 -1.507 0.00 0.00 H+0 HETATM 98 H UNK 0 8.083 2.982 -2.087 0.00 0.00 H+0 HETATM 99 H UNK 0 7.399 1.455 -2.745 0.00 0.00 H+0 HETATM 100 H UNK 0 7.076 0.669 -0.401 0.00 0.00 H+0 HETATM 101 H UNK 0 7.713 2.223 0.204 0.00 0.00 H+0 HETATM 102 H UNK 0 5.349 1.881 -1.731 0.00 0.00 H+0 HETATM 103 H UNK 0 5.055 4.378 -1.002 0.00 0.00 H+0 HETATM 104 H UNK 0 6.258 3.859 -2.284 0.00 0.00 H+0 HETATM 105 H UNK 0 6.806 4.283 -0.605 0.00 0.00 H+0 HETATM 106 H UNK 0 5.418 2.979 1.148 0.00 0.00 H+0 HETATM 107 H UNK 0 3.982 3.075 0.147 0.00 0.00 H+0 HETATM 108 H UNK 0 3.730 1.436 1.826 0.00 0.00 H+0 HETATM 109 H UNK 0 5.151 -0.071 2.609 0.00 0.00 H+0 HETATM 110 H UNK 0 5.745 -0.634 1.019 0.00 0.00 H+0 HETATM 111 H UNK 0 6.409 0.884 1.839 0.00 0.00 H+0 HETATM 112 H UNK 0 4.160 -0.075 -0.755 0.00 0.00 H+0 HETATM 113 H UNK 0 4.599 -3.314 0.367 0.00 0.00 H+0 HETATM 114 H UNK 0 2.871 -2.369 -1.936 0.00 0.00 H+0 HETATM 115 H UNK 0 4.667 -2.192 -1.706 0.00 0.00 H+0 HETATM 116 H UNK 0 3.973 -3.765 -2.090 0.00 0.00 H+0 HETATM 117 H UNK 0 2.818 -4.859 1.013 0.00 0.00 H+0 HETATM 118 H UNK 0 4.168 -5.982 -0.125 0.00 0.00 H+0 HETATM 119 H UNK 0 1.184 -3.363 -1.014 0.00 0.00 H+0 HETATM 120 H UNK 0 0.014 -5.410 -1.568 0.00 0.00 H+0 HETATM 121 H UNK 0 1.238 -6.312 1.137 0.00 0.00 H+0 HETATM 122 H UNK 0 1.897 -7.332 -1.567 0.00 0.00 H+0 HETATM 123 H UNK 0 2.575 -7.807 0.085 0.00 0.00 H+0 HETATM 124 H UNK 0 1.101 -8.575 -0.578 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.454 -7.860 1.229 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.889 -7.370 -1.559 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.036 -5.169 1.053 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.083 -6.405 1.790 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.696 -6.601 -1.018 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.530 -3.995 0.192 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.025 -5.350 1.369 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.470 -8.060 0.752 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.136 -7.880 0.169 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.767 -7.443 1.865 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.634 -5.185 -1.444 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.655 -6.526 0.108 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.775 -4.257 1.197 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.217 -3.311 -0.191 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.232 -3.328 -1.224 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.593 -5.021 -0.879 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.116 -4.474 1.431 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.952 -4.650 0.175 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.222 -3.077 0.939 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.705 -3.232 -0.832 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.590 -2.252 1.101 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.683 -2.503 2.998 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.354 -1.313 0.422 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.708 -0.615 1.905 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.254 1.307 1.915 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.796 0.324 1.801 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.255 -0.350 2.521 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.194 1.604 -0.458 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.395 3.713 -0.040 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.168 3.406 1.204 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.723 4.386 -1.678 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.261 8.041 0.747 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.240 8.811 -0.924 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.059 9.972 -0.268 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.500 4.845 -1.154 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.647 3.187 -0.515 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.280 4.381 1.744 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.077 6.455 1.725 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.917 4.624 2.307 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.240 3.126 1.378 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.103 3.866 -0.509 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.272 6.620 0.150 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.851 5.192 1.929 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.610 6.050 -0.904 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.006 6.878 0.575 0.00 0.00 H+0 HETATM 170 H UNK 0 0.946 5.563 -0.149 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.274 2.979 1.742 0.00 0.00 H+0 HETATM 172 H UNK 0 1.486 4.708 1.617 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.152 3.386 -1.323 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.341 1.230 -1.132 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.679 -0.101 1.081 0.00 0.00 H+0 HETATM 176 H UNK 0 1.607 0.448 1.810 0.00 0.00 H+0 HETATM 177 H UNK 0 2.457 1.951 -0.448 0.00 0.00 H+0 HETATM 178 H UNK 0 1.270 1.033 -2.185 0.00 0.00 H+0 HETATM 179 H UNK 0 2.726 0.013 -2.184 0.00 0.00 H+0 HETATM 180 H UNK 0 1.255 -0.649 -1.434 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.361 2.856 -2.093 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.852 2.011 -2.606 0.00 0.00 H+0 HETATM 183 H UNK 0 -8.404 0.422 -3.157 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.999 0.652 -0.802 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.465 -1.310 -1.490 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.675 -1.418 -2.682 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 85 86 CONECT 5 3 6 87 CONECT 6 5 7 88 89 CONECT 7 6 8 90 91 CONECT 8 7 9 92 93 CONECT 9 8 10 94 CONECT 10 9 11 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 14 100 101 CONECT 14 13 15 16 102 CONECT 15 14 103 104 105 CONECT 16 14 17 106 107 CONECT 17 16 18 19 108 CONECT 18 17 109 110 111 CONECT 19 17 20 75 112 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 113 CONECT 24 23 114 115 116 CONECT 25 23 26 27 117 CONECT 26 25 118 CONECT 27 25 28 119 CONECT 28 27 29 120 CONECT 29 28 30 31 121 CONECT 30 29 122 123 124 CONECT 31 29 32 33 125 CONECT 32 31 126 CONECT 33 31 34 127 128 CONECT 34 33 35 36 129 CONECT 35 34 130 CONECT 36 34 37 38 131 CONECT 37 36 132 133 134 CONECT 38 36 39 40 135 CONECT 39 38 136 CONECT 40 38 41 137 138 CONECT 41 40 42 139 140 CONECT 42 41 43 44 141 CONECT 43 42 142 143 144 CONECT 44 42 45 46 145 CONECT 45 44 146 CONECT 46 44 47 147 148 CONECT 47 46 48 50 80 CONECT 48 47 49 CONECT 49 48 149 150 151 CONECT 50 47 51 CONECT 51 50 52 77 152 CONECT 52 51 53 153 154 CONECT 53 52 54 61 155 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 156 157 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 158 CONECT 61 53 62 159 160 CONECT 62 61 63 64 161 CONECT 63 62 162 CONECT 64 62 65 163 164 CONECT 65 64 66 67 165 CONECT 66 65 166 CONECT 67 65 68 69 167 CONECT 68 67 168 169 170 CONECT 69 67 70 71 171 CONECT 70 69 172 CONECT 71 69 72 173 CONECT 72 71 73 174 CONECT 73 72 74 175 CONECT 74 73 75 176 CONECT 75 74 76 19 177 CONECT 76 75 178 179 180 CONECT 77 51 78 181 182 CONECT 78 77 79 80 183 CONECT 79 78 184 CONECT 80 78 81 47 185 CONECT 81 80 186 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 6 CONECT 90 7 CONECT 91 7 CONECT 92 8 CONECT 93 8 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 15 CONECT 104 15 CONECT 105 15 CONECT 106 16 CONECT 107 16 CONECT 108 17 CONECT 109 18 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 27 CONECT 120 28 CONECT 121 29 CONECT 122 30 CONECT 123 30 CONECT 124 30 CONECT 125 31 CONECT 126 32 CONECT 127 33 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 36 CONECT 132 37 CONECT 133 37 CONECT 134 37 CONECT 135 38 CONECT 136 39 CONECT 137 40 CONECT 138 40 CONECT 139 41 CONECT 140 41 CONECT 141 42 CONECT 142 43 CONECT 143 43 CONECT 144 43 CONECT 145 44 CONECT 146 45 CONECT 147 46 CONECT 148 46 CONECT 149 49 CONECT 150 49 CONECT 151 49 CONECT 152 51 CONECT 153 52 CONECT 154 52 CONECT 155 53 CONECT 156 57 CONECT 157 57 CONECT 158 60 CONECT 159 61 CONECT 160 61 CONECT 161 62 CONECT 162 63 CONECT 163 64 CONECT 164 64 CONECT 165 65 CONECT 166 66 CONECT 167 67 CONECT 168 68 CONECT 169 68 CONECT 170 68 CONECT 171 69 CONECT 172 70 CONECT 173 71 CONECT 174 72 CONECT 175 73 CONECT 176 74 CONECT 177 75 CONECT 178 76 CONECT 179 76 CONECT 180 76 CONECT 181 77 CONECT 182 77 CONECT 183 78 CONECT 184 79 CONECT 185 80 CONECT 186 81 MASTER 0 0 0 0 0 0 0 0 186 0 374 0 END SMILES for NP0017452 (17-O-methylniphimycin)[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@]2([H])O[C@@](OC([H])([H])[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])(O[H])[C@]([H])(C(=O)O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([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(=N\C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C([H])([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])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0017452 (17-O-methylniphimycin)InChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61)62-9)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78-10,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H3,61,62,63)/b12-11+,20-16-,21-17-,25-22-/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53+,56-,57+,60-/m0/s1 3D Structure for NP0017452 (17-O-methylniphimycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H105N3O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1156.5030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1155.73931 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1S,3S,5R,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1S,3S,5R,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@]12C[C@@H](O)[C@@H](C)CC[C@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H](C)\C=C/[C@@H](O)[C@@H](C)C(=O)O[C@H]([C@@H](C)C[C@@H](C)CCC\C=C\CCCNC(N)=NC)[C@@H](C)\C=C/C=C\[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@@H](C[C@H](C[C@H](O)[C@H]1O)O2)OC(=O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61)62-9)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78-10,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H3,61,62,63)/b12-11+,20-16-,21-17-,25-22-/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53+,56-,57+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RLSMFTAMWBMTGW-IEXJXWCNSA-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 | NPA022541 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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