Showing NP-Card for 3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid (NP0180551)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-03 18:55:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:33:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0180551 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on 3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
NP0180551
Mrv2104 05272323053D
174175 0 0 0 0 999 V2000
12.0463 -3.0243 3.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)3D SDF for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
NP0180551
Mrv2104 05272323053D
174175 0 0 0 0 999 V2000
12.0463 -3.0243 3.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3982 -1.9892 2.8620 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6462 -0.7848 3.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7065 -0.1600 4.4266 N 0 0 1 0 0 0 0 0 0 0 0 0
12.8025 -0.8164 5.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9169 0.1735 2.2678 N 0 0 1 0 0 0 0 0 0 0 0 0
12.8393 -0.1069 0.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3963 -0.1490 0.3313 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7513 1.2384 0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3310 1.1621 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2721 1.5408 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 1.4562 0.0572 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0100 0.5806 0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5155 0.5439 0.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1747 -0.1058 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6355 -1.5614 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 0.0890 -1.1871 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3255 1.4860 -1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 2.3441 -2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 2.0746 -3.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 3.6986 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 4.0342 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 5.3387 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 6.0719 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 7.3820 -1.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3117 8.5419 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 7.6138 0.2084 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0533 8.1108 1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 8.5969 0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2626 8.3603 1.3902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8802 9.6211 1.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 7.3096 1.1528 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2830 7.6781 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8749 5.8555 1.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9715 5.6257 2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9735 4.7732 1.1017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7828 3.6538 0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3600 2.2786 0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0258 2.3607 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 1.1976 -0.4851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3015 1.5906 -1.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 0.8740 -1.2455 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7077 0.3053 -0.3950 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3223 1.3805 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1987 -0.5908 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3465 -1.9762 0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5825 -2.7526 1.3557 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1351 -4.1802 0.9953 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2389 -4.9745 0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9906 -5.5875 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 -5.3985 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0180 -6.4592 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5690 -7.5075 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7533 -7.6948 1.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6319 -8.3384 2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0535 -4.1720 -0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4846 -5.5696 -0.3898 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8800 -6.1010 0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -5.5183 -1.5240 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9114 -6.9127 -1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1083 -7.4094 -0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 -6.9932 -3.2487 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9651 -8.4808 -3.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 -6.2529 -3.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1917 -6.8381 -2.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 -4.7334 -3.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 -4.0181 -4.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 -4.1144 -2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 -2.6962 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5101 -2.1910 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 -0.7240 -0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4091 -0.5647 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8411 -2.3342 0.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6809 -1.2617 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4105 -0.5068 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8036 -0.3129 -1.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6210 0.7106 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8843 -3.2833 4.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1653 -2.7566 4.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7845 -3.9321 3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3354 0.6323 4.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8862 -1.3555 5.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9489 -0.0619 6.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6598 -1.4940 5.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5286 1.0744 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3411 -1.0558 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3987 0.6680 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7893 -0.8196 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4018 -0.5741 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3169 1.8840 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7894 1.7113 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1780 0.7753 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4265 1.9347 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 2.4704 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 1.0624 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4189 -0.4362 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0948 0.9714 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 1.5722 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 0.0032 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7686 0.4359 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7289 -1.6261 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3023 -2.0362 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -2.1433 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 -0.1497 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 4.4143 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 3.3102 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 5.6832 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 5.7002 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4181 7.2930 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 8.6371 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 8.3937 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 9.4908 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3873 6.6518 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 8.2027 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 8.5662 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 9.6196 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 8.0915 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 10.0414 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0413 7.3638 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7567 7.5226 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 8.7209 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1918 7.0719 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 5.7719 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3921 4.8852 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 4.3484 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9525 5.2199 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7498 3.5295 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 3.9663 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1096 1.9576 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 2.8620 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6585 1.3610 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 2.9022 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 0.2650 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 1.5922 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2870 0.1295 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8989 1.7509 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9662 0.9268 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 -2.1436 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2066 -2.7874 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 -2.1790 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7015 -4.6391 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5901 -6.9644 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8403 -5.8187 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1267 -8.9567 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 -3.7819 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 -3.5054 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -6.2485 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -5.5186 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 -4.8918 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9001 -5.0531 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 -7.5849 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 -7.4449 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 -6.5892 -4.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 -8.5881 -4.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 -9.0079 -3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 -8.9897 -2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5326 -6.4451 -4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -6.4378 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 -4.3647 -5.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -2.9344 -4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 -4.2189 -4.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 -4.7363 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 -2.0226 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0887 -2.8640 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -0.2786 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 -0.9509 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 0.4866 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 -1.1246 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2372 -2.4987 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9471 -3.2777 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4349 -1.7383 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0746 0.0050 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3484 -0.8851 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5588 1.4753 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 3 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
3 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 1 0 0 0 0
10 11 2 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
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
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36 37 1 0 0 0 0
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38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 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 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
48 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 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
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
46 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
71 17 1 0 0 0 0
76 43 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
10 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
14 98 1 0 0 0 0
14 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
17104 1 0 0 0 0
21105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 0 0 0 0
26110 1 0 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 0 0 0 0
28114 1 0 0 0 0
29115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
32119 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 0 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
40133 1 0 0 0 0
41134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
44137 1 0 0 0 0
46138 1 0 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 0 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
55144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
60151 1 0 0 0 0
61152 1 0 0 0 0
62153 1 0 0 0 0
63154 1 0 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
64157 1 0 0 0 0
65158 1 0 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
68162 1 0 0 0 0
69163 1 0 0 0 0
70164 1 0 0 0 0
71165 1 0 0 0 0
72166 1 0 0 0 0
72167 1 0 0 0 0
72168 1 0 0 0 0
73169 1 0 0 0 0
73170 1 0 0 0 0
74171 1 0 0 0 0
75172 1 0 0 0 0
76173 1 0 0 0 0
77174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0180551
> <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(=NC([H])([H])[H])N([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(/[H])\C(\[H])=C(C([H])([H])[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])(O[H])[C@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C57H97N3O17/c1-34-19-15-16-23-51(70)76-54(37(4)20-14-12-10-11-13-17-26-60-56(58-8)59-9)38(5)22-18-21-36(3)53(72)40(7)46(64)28-41(61)27-42(75-52(71)32-50(68)69)29-43-30-48(66)55(73)57(74,77-43)33-49(67)35(2)24-25-44(62)39(6)47(65)31-45(34)63/h10-11,15-16,18-19,21-23,34-35,37-49,53-55,61-67,72-74H,12-14,17,20,24-33H2,1-9H3,(H,68,69)(H2,58,59,60)/b11-10+,19-15+,22-18+,23-16+,36-21+/t34-,35-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,53+,54-,55+,57-/s2
> <INCHI_KEY>
FTSHIRULWVXAOC-YRPRLVDHNA-N
> <FORMULA>
C57H97N3O17
> <MOLECULAR_WEIGHT>
1096.407
> <EXACT_MASS>
1095.681798675
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
123.06456714472559
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3S,5R,7S,8S,9S,10E,12E,14R,15S,18E,20E,22S,23S,25R,26S,27S,30S,31R,33S,34R,35R)-15-[(2R,6E)-10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_LOGP>
1.4788257768850062
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.92655543925107
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093433240688096
> <JCHEM_PKA_STRONGEST_BASIC>
12.213040015178203
> <JCHEM_POLAR_SURFACE_AREA>
337.85
> <JCHEM_REFRACTIVITY>
296.16139999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3S,5R,7S,8S,9S,10E,12E,14R,15S,18E,20E,22S,23S,25R,26S,27S,30S,31R,33S,34R,35R)-15-[(2R,6E)-10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)PDB for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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: NP0180551 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 12.046 -3.024 3.805 0.00 0.00 C+0 HETATM 2 N UNK 0 12.398 -1.989 2.862 0.00 0.00 N+0 HETATM 3 C UNK 0 12.646 -0.785 3.211 0.00 0.00 C+0 HETATM 4 N UNK 0 12.707 -0.160 4.427 0.00 0.00 N+0 HETATM 5 C UNK 0 12.803 -0.816 5.708 0.00 0.00 C+0 HETATM 6 N UNK 0 12.917 0.174 2.268 0.00 0.00 N+0 HETATM 7 C UNK 0 12.839 -0.107 0.839 0.00 0.00 C+0 HETATM 8 C UNK 0 11.396 -0.149 0.331 0.00 0.00 C+0 HETATM 9 C UNK 0 10.751 1.238 0.280 0.00 0.00 C+0 HETATM 10 C UNK 0 9.331 1.162 -0.204 0.00 0.00 C+0 HETATM 11 C UNK 0 8.272 1.541 0.530 0.00 0.00 C+0 HETATM 12 C UNK 0 6.847 1.456 0.057 0.00 0.00 C+0 HETATM 13 C UNK 0 6.010 0.581 0.994 0.00 0.00 C+0 HETATM 14 C UNK 0 4.516 0.544 0.634 0.00 0.00 C+0 HETATM 15 C UNK 0 4.175 -0.106 -0.726 0.00 0.00 C+0 HETATM 16 C UNK 0 4.636 -1.561 -0.799 0.00 0.00 C+0 HETATM 17 C UNK 0 2.697 0.089 -1.187 0.00 0.00 C+0 HETATM 18 O UNK 0 2.325 1.486 -1.032 0.00 0.00 O+0 HETATM 19 C UNK 0 2.688 2.344 -2.014 0.00 0.00 C+0 HETATM 20 O UNK 0 3.347 2.075 -3.006 0.00 0.00 O+0 HETATM 21 C UNK 0 2.145 3.699 -1.775 0.00 0.00 C+0 HETATM 22 C UNK 0 1.398 4.034 -0.712 0.00 0.00 C+0 HETATM 23 C UNK 0 0.819 5.339 -0.483 0.00 0.00 C+0 HETATM 24 C UNK 0 0.206 6.072 -1.427 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.542 7.382 -1.229 0.00 0.00 C+0 HETATM 26 C UNK 0 0.312 8.542 -1.744 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.087 7.614 0.208 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.053 8.111 1.063 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.271 8.597 0.229 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.263 8.360 1.390 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.880 9.621 1.703 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.397 7.310 1.153 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.283 7.678 -0.051 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.875 5.856 1.034 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.971 5.626 2.116 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.973 4.773 1.102 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.783 3.654 0.057 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.360 2.279 0.623 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.026 2.361 1.376 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.265 1.198 -0.485 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.301 1.591 -1.475 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.562 0.874 -1.246 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.708 0.305 -0.395 0.00 0.00 C+0 HETATM 44 O UNK 0 -7.322 1.381 0.323 0.00 0.00 O+0 HETATM 45 O UNK 0 -6.199 -0.591 0.584 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.346 -1.976 0.268 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.582 -2.753 1.356 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.135 -4.180 0.995 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.239 -4.974 0.527 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.991 -5.588 1.493 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.870 -5.399 2.693 0.00 0.00 O+0 HETATM 52 C UNK 0 -8.018 -6.459 0.844 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.569 -7.508 1.748 0.00 0.00 C+0 HETATM 54 O UNK 0 -9.753 -7.695 1.983 0.00 0.00 O+0 HETATM 55 O UNK 0 -7.632 -8.338 2.241 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.053 -4.172 -0.101 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.485 -5.570 -0.390 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.880 -6.101 0.790 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.446 -5.518 -1.524 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.911 -6.913 -1.885 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.108 -7.409 -0.821 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.170 -6.993 -3.249 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.965 -8.481 -3.601 0.00 0.00 C+0 HETATM 64 C UNK 0 0.188 -6.253 -3.408 0.00 0.00 C+0 HETATM 65 O UNK 0 1.192 -6.838 -2.583 0.00 0.00 O+0 HETATM 66 C UNK 0 0.160 -4.733 -3.248 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.543 -4.018 -4.376 0.00 0.00 C+0 HETATM 68 C UNK 0 0.762 -4.114 -2.209 0.00 0.00 C+0 HETATM 69 C UNK 0 0.800 -2.696 -1.926 0.00 0.00 C+0 HETATM 70 C UNK 0 1.510 -2.191 -0.905 0.00 0.00 C+0 HETATM 71 C UNK 0 1.538 -0.724 -0.538 0.00 0.00 C+0 HETATM 72 C UNK 0 1.409 -0.565 0.978 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.841 -2.334 0.206 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.681 -1.262 -0.498 0.00 0.00 C+0 HETATM 75 O UNK 0 -9.411 -0.507 0.482 0.00 0.00 O+0 HETATM 76 C UNK 0 -7.804 -0.313 -1.314 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.621 0.711 -1.903 0.00 0.00 O+0 HETATM 78 H UNK 0 12.884 -3.283 4.456 0.00 0.00 H+0 HETATM 79 H UNK 0 11.165 -2.757 4.394 0.00 0.00 H+0 HETATM 80 H UNK 0 11.784 -3.932 3.251 0.00 0.00 H+0 HETATM 81 H UNK 0 13.335 0.632 4.379 0.00 0.00 H+0 HETATM 82 H UNK 0 11.886 -1.355 5.956 0.00 0.00 H+0 HETATM 83 H UNK 0 12.949 -0.062 6.488 0.00 0.00 H+0 HETATM 84 H UNK 0 13.660 -1.494 5.740 0.00 0.00 H+0 HETATM 85 H UNK 0 12.529 1.074 2.514 0.00 0.00 H+0 HETATM 86 H UNK 0 13.341 -1.056 0.616 0.00 0.00 H+0 HETATM 87 H UNK 0 13.399 0.668 0.303 0.00 0.00 H+0 HETATM 88 H UNK 0 10.789 -0.820 0.951 0.00 0.00 H+0 HETATM 89 H UNK 0 11.402 -0.574 -0.681 0.00 0.00 H+0 HETATM 90 H UNK 0 11.317 1.884 -0.403 0.00 0.00 H+0 HETATM 91 H UNK 0 10.789 1.711 1.269 0.00 0.00 H+0 HETATM 92 H UNK 0 9.178 0.775 -1.210 0.00 0.00 H+0 HETATM 93 H UNK 0 8.427 1.935 1.534 0.00 0.00 H+0 HETATM 94 H UNK 0 6.430 2.470 0.027 0.00 0.00 H+0 HETATM 95 H UNK 0 6.813 1.062 -0.964 0.00 0.00 H+0 HETATM 96 H UNK 0 6.419 -0.436 1.028 0.00 0.00 H+0 HETATM 97 H UNK 0 6.095 0.971 2.017 0.00 0.00 H+0 HETATM 98 H UNK 0 4.137 1.572 0.665 0.00 0.00 H+0 HETATM 99 H UNK 0 4.010 0.003 1.438 0.00 0.00 H+0 HETATM 100 H UNK 0 4.769 0.436 -1.473 0.00 0.00 H+0 HETATM 101 H UNK 0 5.729 -1.626 -0.790 0.00 0.00 H+0 HETATM 102 H UNK 0 4.302 -2.036 -1.728 0.00 0.00 H+0 HETATM 103 H UNK 0 4.267 -2.143 0.050 0.00 0.00 H+0 HETATM 104 H UNK 0 2.663 -0.150 -2.261 0.00 0.00 H+0 HETATM 105 H UNK 0 2.380 4.414 -2.555 0.00 0.00 H+0 HETATM 106 H UNK 0 1.202 3.310 0.076 0.00 0.00 H+0 HETATM 107 H UNK 0 0.849 5.683 0.550 0.00 0.00 H+0 HETATM 108 H UNK 0 0.182 5.700 -2.451 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.418 7.293 -1.887 0.00 0.00 H+0 HETATM 110 H UNK 0 1.246 8.637 -1.179 0.00 0.00 H+0 HETATM 111 H UNK 0 0.577 8.394 -2.796 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.229 9.491 -1.671 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.387 6.652 0.617 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.425 8.203 1.958 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.817 8.566 -0.717 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.876 9.620 0.307 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.705 8.091 2.294 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.168 10.041 0.876 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.041 7.364 2.042 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.757 7.523 -0.998 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.611 8.721 -0.009 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.192 7.072 -0.083 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.312 5.772 0.099 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.392 4.885 1.869 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.040 4.348 2.111 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.952 5.220 0.906 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.750 3.530 -0.445 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.085 3.966 -0.728 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.110 1.958 1.356 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.255 2.862 0.782 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.659 1.361 1.633 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.145 2.902 2.318 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.887 0.265 -0.046 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.427 1.592 -1.050 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.287 0.130 -2.007 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.899 1.751 -1.812 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.966 0.927 0.907 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.875 -2.144 -0.705 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.207 -2.787 2.259 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.692 -2.179 1.649 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.702 -4.639 1.893 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.590 -6.964 -0.029 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.840 -5.819 0.508 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.127 -8.957 2.820 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.472 -3.782 -1.036 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.240 -3.505 0.211 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.296 -6.248 -0.674 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.136 -5.519 1.034 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.619 -4.892 -1.178 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.900 -5.053 -2.405 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.777 -7.585 -1.957 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.684 -7.445 -0.028 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.856 -6.589 -4.005 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.504 -8.588 -4.588 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.925 -9.008 -3.633 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.327 -8.990 -2.869 0.00 0.00 H+0 HETATM 157 H UNK 0 0.533 -6.445 -4.434 0.00 0.00 H+0 HETATM 158 H UNK 0 2.039 -6.438 -2.840 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.156 -4.365 -5.341 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.408 -2.934 -4.362 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.617 -4.219 -4.347 0.00 0.00 H+0 HETATM 162 H UNK 0 1.251 -4.736 -1.456 0.00 0.00 H+0 HETATM 163 H UNK 0 0.223 -2.023 -2.553 0.00 0.00 H+0 HETATM 164 H UNK 0 2.089 -2.864 -0.275 0.00 0.00 H+0 HETATM 165 H UNK 0 0.613 -0.279 -0.939 0.00 0.00 H+0 HETATM 166 H UNK 0 0.442 -0.951 1.321 0.00 0.00 H+0 HETATM 167 H UNK 0 1.463 0.487 1.278 0.00 0.00 H+0 HETATM 168 H UNK 0 2.180 -1.125 1.515 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.237 -2.499 1.215 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.947 -3.278 -0.341 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.435 -1.738 -1.136 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.075 0.005 -0.022 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.348 -0.885 -2.132 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.559 1.475 -1.294 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 CONECT 3 2 4 6 CONECT 4 3 5 81 CONECT 5 4 82 83 84 CONECT 6 3 7 85 CONECT 7 6 8 86 87 CONECT 8 7 9 88 89 CONECT 9 8 10 90 91 CONECT 10 9 11 92 CONECT 11 10 12 93 CONECT 12 11 13 94 95 CONECT 13 12 14 96 97 CONECT 14 13 15 98 99 CONECT 15 14 16 17 100 CONECT 16 15 101 102 103 CONECT 17 15 18 71 104 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 105 CONECT 22 21 23 106 CONECT 23 22 24 107 CONECT 24 23 25 108 CONECT 25 24 26 27 109 CONECT 26 25 110 111 112 CONECT 27 25 28 29 113 CONECT 28 27 114 CONECT 29 27 30 115 116 CONECT 30 29 31 32 117 CONECT 31 30 118 CONECT 32 30 33 34 119 CONECT 33 32 120 121 122 CONECT 34 32 35 36 123 CONECT 35 34 124 CONECT 36 34 37 125 126 CONECT 37 36 38 127 128 CONECT 38 37 39 40 129 CONECT 39 38 130 131 132 CONECT 40 38 41 42 133 CONECT 41 40 134 CONECT 42 40 43 135 136 CONECT 43 42 44 45 76 CONECT 44 43 137 CONECT 45 43 46 CONECT 46 45 47 73 138 CONECT 47 46 48 139 140 CONECT 48 47 49 56 141 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 142 143 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 144 CONECT 56 48 57 145 146 CONECT 57 56 58 59 147 CONECT 58 57 148 CONECT 59 57 60 149 150 CONECT 60 59 61 62 151 CONECT 61 60 152 CONECT 62 60 63 64 153 CONECT 63 62 154 155 156 CONECT 64 62 65 66 157 CONECT 65 64 158 CONECT 66 64 67 68 CONECT 67 66 159 160 161 CONECT 68 66 69 162 CONECT 69 68 70 163 CONECT 70 69 71 164 CONECT 71 70 72 17 165 CONECT 72 71 166 167 168 CONECT 73 46 74 169 170 CONECT 74 73 75 76 171 CONECT 75 74 172 CONECT 76 74 77 43 173 CONECT 77 76 174 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 7 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 10 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 14 CONECT 99 14 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 16 CONECT 104 17 CONECT 105 21 CONECT 106 22 CONECT 107 23 CONECT 108 24 CONECT 109 25 CONECT 110 26 CONECT 111 26 CONECT 112 26 CONECT 113 27 CONECT 114 28 CONECT 115 29 CONECT 116 29 CONECT 117 30 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 33 CONECT 122 33 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 36 CONECT 127 37 CONECT 128 37 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 39 CONECT 133 40 CONECT 134 41 CONECT 135 42 CONECT 136 42 CONECT 137 44 CONECT 138 46 CONECT 139 47 CONECT 140 47 CONECT 141 48 CONECT 142 52 CONECT 143 52 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 59 CONECT 151 60 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 63 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 67 CONECT 160 67 CONECT 161 67 CONECT 162 68 CONECT 163 69 CONECT 164 70 CONECT 165 71 CONECT 166 72 CONECT 167 72 CONECT 168 72 CONECT 169 73 CONECT 170 73 CONECT 171 74 CONECT 172 75 CONECT 173 76 CONECT 174 77 MASTER 0 0 0 0 0 0 0 0 174 0 350 0 END 3D PDB for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)SMILES for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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(=NC([H])([H])[H])N([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(/[H])\C(\[H])=C(C([H])([H])[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])(O[H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)InChI=1/C57H97N3O17/c1-34-19-15-16-23-51(70)76-54(37(4)20-14-12-10-11-13-17-26-60-56(58-8)59-9)38(5)22-18-21-36(3)53(72)40(7)46(64)28-41(61)27-42(75-52(71)32-50(68)69)29-43-30-48(66)55(73)57(74,77-43)33-49(67)35(2)24-25-44(62)39(6)47(65)31-45(34)63/h10-11,15-16,18-19,21-23,34-35,37-49,53-55,61-67,72-74H,12-14,17,20,24-33H2,1-9H3,(H,68,69)(H2,58,59,60)/b11-10+,19-15+,22-18+,23-16+,36-21+/t34-,35-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,53+,54-,55+,57-/s2 Structure for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
3D Structure for NP0180551 (3-{[(10e,12e,18e,20e)-15-[(6e)-10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 | C57H97N3O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1096.4070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1095.68180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,3S,5R,7S,8S,9S,10E,12E,14R,15S,18E,20E,22S,23S,25R,26S,27S,30S,31R,33S,34R,35R)-15-[(2R,6E)-10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1R,3S,5R,7S,8S,9S,10E,12E,14R,15S,18E,20E,22S,23S,25R,26S,27S,30S,31R,33S,34R,35R)-15-[(2R,6E)-10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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(=NC([H])([H])[H])N([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(/[H])\C(\[H])=C(C([H])([H])[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])(O[H])[C@]([H])(O[H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C57H97N3O17/c1-34-19-15-16-23-51(70)76-54(37(4)20-14-12-10-11-13-17-26-60-56(58-8)59-9)38(5)22-18-21-36(3)53(72)40(7)46(64)28-41(61)27-42(75-52(71)32-50(68)69)29-43-30-48(66)55(73)57(74,77-43)33-49(67)35(2)24-25-44(62)39(6)47(65)31-45(34)63/h10-11,15-16,18-19,21-23,34-35,37-49,53-55,61-67,72-74H,12-14,17,20,24-33H2,1-9H3,(H,68,69)(H2,58,59,60)/b11-10+,19-15+,22-18+,23-16+,36-21+/t34-,35-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,53+,54-,55+,57-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FTSHIRULWVXAOC-YRPRLVDHNA-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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