Showing NP-Card for 3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid (NP0225602)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-06 04:22:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:43:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0225602 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-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-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
NP0225602
Mrv2104 05272323153D
171172 0 0 0 0 999 V2000
14.2286 -1.0770 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3594 -1.5195 0.1086 N 0 0 2 0 0 0 0 0 0 0 0 0
13.3679 -1.6285 1.0540 N 0 0 1 0 0 0 0 0 0 0 0 0
11.9173 -1.7497 1.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2539 -0.3730 1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7354 -0.5091 1.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0461 0.8257 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1454 1.2075 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 2.5225 0.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0945 2.4933 1.0942 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8844 1.9172 0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8683 0.4013 0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0297 -0.4188 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 -0.0475 -0.8273 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)3D SDF for NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
NP0225602
Mrv2104 05272323153D
171172 0 0 0 0 999 V2000
14.2286 -1.0770 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4338 -1.2295 -1.2418 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0241 -1.4416 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3594 -1.5195 0.1086 N 0 0 2 0 0 0 0 0 0 0 0 0
13.3679 -1.6285 1.0540 N 0 0 1 0 0 0 0 0 0 0 0 0
11.9173 -1.7497 1.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2539 -0.3730 1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7354 -0.5091 1.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0461 0.8257 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1454 1.2075 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 2.5225 0.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0945 2.4933 1.0942 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8844 1.9172 0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8683 0.4013 0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0297 -0.4188 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 -0.0475 -0.8273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6674 -1.4945 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 -2.0607 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4558 -1.4860 -2.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 -3.5296 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 -4.1221 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 -5.5552 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -6.1033 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -7.5784 -1.4244 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6409 -8.5304 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 -7.9361 -0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4820 -7.7872 1.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 -7.1174 0.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3795 -7.3323 1.3665 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4757 -8.7309 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 -6.6560 1.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8328 -7.2999 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 -5.1146 1.3246 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4873 -4.7797 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 -4.3492 1.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9768 -3.9067 0.9014 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2166 -3.3067 1.6060 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1030 -4.4358 2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0556 -2.3857 0.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4611 -3.1326 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2955 -1.1173 0.2494 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1933 0.1367 0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5820 0.6489 1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 1.1120 -0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9960 2.3662 -0.8400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9589 3.2755 -1.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9076 4.6897 -0.9241 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2423 5.2528 -0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5766 6.1502 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9053 6.4074 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9292 6.7306 -0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9532 8.2140 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0427 8.9988 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1794 8.6707 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 5.6355 -1.7030 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5456 5.1421 -1.9653 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8136 6.1365 -2.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 4.6529 -0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3615 5.6527 0.3481 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5821 6.2128 0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 6.7816 -0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1265 7.7014 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 6.2815 -0.6613 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8755 7.3678 -0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 5.1347 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 5.3614 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 3.9914 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4587 2.7631 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 1.7152 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 0.3321 -0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8531 0.0040 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2124 2.1564 -1.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1808 1.1713 -1.1086 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2317 0.8748 -2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4765 -0.1393 -0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1954 -0.8856 -1.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8602 -1.9529 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5601 -0.9768 -3.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8471 -0.1744 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6128 -1.0916 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9263 -1.1532 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8295 -2.3262 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6511 -2.2668 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5511 -2.3751 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5166 0.1710 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6340 0.2257 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3635 -1.1215 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4744 -1.0412 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2804 1.4860 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9201 0.5462 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2618 2.8723 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0719 3.2710 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 3.5356 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 1.9929 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7806 2.4526 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 2.1734 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 0.1680 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 -0.3016 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 -0.1067 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8923 -1.4901 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 0.3751 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 -4.0888 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 -3.5143 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 -6.1802 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 -5.4278 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7791 -7.7695 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -9.5734 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3636 -8.4098 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -8.3610 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -8.9991 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 -8.2478 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -6.0542 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 -7.3578 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -6.9166 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 -9.1482 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 -6.8578 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -6.8353 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9669 -8.3588 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 -7.2210 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 -4.7741 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -3.8093 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 -4.9153 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 -3.4280 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 -3.1550 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 -4.7434 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8847 -2.7017 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9904 -4.0261 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5701 -5.0471 2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4426 -5.1017 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9626 -2.1020 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6990 -2.5049 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7616 -1.3065 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5281 -0.8740 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0990 0.1675 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3022 2.8072 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 2.8110 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1933 3.3603 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5835 4.6012 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2441 6.5017 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6325 6.2636 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0626 9.6431 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 5.8693 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 6.6131 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 4.2949 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 7.0106 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8114 4.1975 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2837 3.8356 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 5.0653 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 6.4733 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 7.4513 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 7.1530 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 8.1920 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4178 8.5011 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2919 5.9916 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 7.0306 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 6.3895 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 4.7242 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 5.1661 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 3.9376 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 2.6800 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 1.8165 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -0.3423 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1263 -1.0268 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.6728 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 0.0964 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8986 1.7636 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7213 3.1062 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6343 1.6125 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7281 1.7010 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1819 -0.7495 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9491 -0.6867 -2.5389 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
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
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42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 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 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
47 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
45 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
70 16 1 0 0 0 0
75 42 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
6 83 1 0 0 0 0
6 84 1 0 0 0 0
7 85 1 0 0 0 0
7 86 1 0 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 0 0 0 0
10 90 1 0 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
14 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
25109 1 0 0 0 0
26110 1 0 0 0 0
27111 1 0 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
29114 1 0 0 0 0
30115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
33120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
35123 1 0 0 0 0
36124 1 0 0 0 0
36125 1 0 0 0 0
37126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
40131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
43134 1 0 0 0 0
45135 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
47138 1 0 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
54141 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
56144 1 0 0 0 0
57145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
59148 1 0 0 0 0
60149 1 0 0 0 0
61150 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
62153 1 0 0 0 0
63154 1 0 0 0 0
64155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
66158 1 0 0 0 0
67159 1 0 0 0 0
68160 1 0 0 0 0
69161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
72166 1 0 0 0 0
72167 1 0 0 0 0
73168 1 0 0 0 0
74169 1 0 0 0 0
75170 1 0 0 0 0
76171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0225602
> <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])[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/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)27-40(60)26-41(74-51(70)31-49(67)68)28-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14+,21-17+,22-15+,35-20+/t33-,34+,36-,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,52+,53-,54-,56-/s2
> <INCHI_KEY>
LTUWJYTYKHHVPU-HKQQIHJHNA-N
> <FORMULA>
C56H95N3O17
> <MOLECULAR_WEIGHT>
1082.38
> <EXACT_MASS>
1081.666148611
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
122.3065387204086
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3R,5S,7S,8R,9R,10E,12E,14S,15R,18E,20E,22R,23S,25S,26R,27S,30S,31R,33R,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(2R,6E)-10-(N''-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_LOGP>
1.2012147826908859
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.912989949625912
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093224860554335
> <JCHEM_PKA_STRONGEST_BASIC>
12.026682675781517
> <JCHEM_POLAR_SURFACE_AREA>
351.84000000000003
> <JCHEM_REFRACTIVITY>
291.3868
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3R,5S,7S,8R,9R,10E,12E,14S,15R,18E,20E,22R,23S,25S,26R,27S,30S,31R,33R,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(2R,6E)-10-(N''-methylcarbamimidamido)dec-6-en-2-yl]-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 NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)PDB for NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-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: NP0225602 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 14.229 -1.077 -2.447 0.00 0.00 C+0 HETATM 2 N UNK 0 13.434 -1.230 -1.242 0.00 0.00 N+0 HETATM 3 C UNK 0 14.024 -1.442 -0.126 0.00 0.00 C+0 HETATM 4 N UNK 0 15.359 -1.520 0.109 0.00 0.00 N+0 HETATM 5 N UNK 0 13.368 -1.629 1.054 0.00 0.00 N+0 HETATM 6 C UNK 0 11.917 -1.750 1.102 0.00 0.00 C+0 HETATM 7 C UNK 0 11.254 -0.373 1.091 0.00 0.00 C+0 HETATM 8 C UNK 0 9.735 -0.509 1.193 0.00 0.00 C+0 HETATM 9 C UNK 0 9.046 0.826 1.214 0.00 0.00 C+0 HETATM 10 C UNK 0 8.145 1.208 0.294 0.00 0.00 C+0 HETATM 11 C UNK 0 7.422 2.523 0.326 0.00 0.00 C+0 HETATM 12 C UNK 0 6.095 2.493 1.094 0.00 0.00 C+0 HETATM 13 C UNK 0 4.884 1.917 0.340 0.00 0.00 C+0 HETATM 14 C UNK 0 4.868 0.401 0.079 0.00 0.00 C+0 HETATM 15 C UNK 0 5.030 -0.419 1.366 0.00 0.00 C+0 HETATM 16 C UNK 0 3.675 -0.048 -0.827 0.00 0.00 C+0 HETATM 17 O UNK 0 3.667 -1.494 -0.966 0.00 0.00 O+0 HETATM 18 C UNK 0 4.579 -2.061 -1.793 0.00 0.00 C+0 HETATM 19 O UNK 0 5.456 -1.486 -2.418 0.00 0.00 O+0 HETATM 20 C UNK 0 4.413 -3.530 -1.815 0.00 0.00 C+0 HETATM 21 C UNK 0 3.230 -4.122 -1.591 0.00 0.00 C+0 HETATM 22 C UNK 0 3.040 -5.555 -1.579 0.00 0.00 C+0 HETATM 23 C UNK 0 1.816 -6.103 -1.506 0.00 0.00 C+0 HETATM 24 C UNK 0 1.445 -7.578 -1.424 0.00 0.00 C+0 HETATM 25 C UNK 0 2.641 -8.530 -1.578 0.00 0.00 C+0 HETATM 26 C UNK 0 0.646 -7.936 -0.132 0.00 0.00 C+0 HETATM 27 O UNK 0 1.482 -7.787 1.016 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.649 -7.117 0.033 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.379 -7.332 1.367 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.476 -8.731 1.652 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.776 -6.656 1.502 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.833 -7.300 0.595 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.690 -5.115 1.325 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.487 -4.780 -0.042 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.898 -4.349 1.907 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.977 -3.907 0.901 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.217 -3.307 1.606 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.103 -4.436 2.154 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.056 -2.386 0.682 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.461 -3.133 -0.465 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.295 -1.117 0.249 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.193 0.137 0.078 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.582 0.649 1.354 0.00 0.00 O+0 HETATM 44 O UNK 0 -6.358 1.112 -0.567 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.996 2.366 -0.840 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.959 3.276 -1.529 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.908 4.690 -0.924 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.242 5.253 -0.992 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.577 6.150 -0.021 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.905 6.407 0.968 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.929 6.731 -0.299 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.953 8.214 -0.139 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.043 8.999 -0.348 0.00 0.00 O+0 HETATM 54 O UNK 0 -10.179 8.671 0.199 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.975 5.636 -1.703 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.546 5.142 -1.965 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.814 6.136 -2.685 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.728 4.653 -0.762 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.361 5.653 0.348 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.582 6.213 0.831 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.362 6.782 -0.005 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.127 7.701 1.210 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.042 6.282 -0.661 0.00 0.00 C+0 HETATM 64 O UNK 0 0.876 7.368 -0.798 0.00 0.00 O+0 HETATM 65 C UNK 0 0.697 5.135 0.018 0.00 0.00 C+0 HETATM 66 C UNK 0 1.174 5.361 1.429 0.00 0.00 C+0 HETATM 67 C UNK 0 0.924 3.991 -0.667 0.00 0.00 C+0 HETATM 68 C UNK 0 1.459 2.763 -0.124 0.00 0.00 C+0 HETATM 69 C UNK 0 1.794 1.715 -0.890 0.00 0.00 C+0 HETATM 70 C UNK 0 2.214 0.332 -0.423 0.00 0.00 C+0 HETATM 71 C UNK 0 1.853 0.004 1.029 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.212 2.156 -1.743 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.181 1.171 -1.109 0.00 0.00 C+0 HETATM 74 O UNK 0 -10.232 0.875 -2.040 0.00 0.00 O+0 HETATM 75 C UNK 0 -8.476 -0.139 -0.746 0.00 0.00 C+0 HETATM 76 O UNK 0 -8.195 -0.886 -1.944 0.00 0.00 O+0 HETATM 77 H UNK 0 14.860 -1.953 -2.626 0.00 0.00 H+0 HETATM 78 H UNK 0 13.560 -0.977 -3.307 0.00 0.00 H+0 HETATM 79 H UNK 0 14.847 -0.174 -2.406 0.00 0.00 H+0 HETATM 80 H UNK 0 15.613 -1.092 0.989 0.00 0.00 H+0 HETATM 81 H UNK 0 15.926 -1.153 -0.646 0.00 0.00 H+0 HETATM 82 H UNK 0 13.829 -2.326 1.625 0.00 0.00 H+0 HETATM 83 H UNK 0 11.651 -2.267 2.031 0.00 0.00 H+0 HETATM 84 H UNK 0 11.551 -2.375 0.280 0.00 0.00 H+0 HETATM 85 H UNK 0 11.517 0.171 0.175 0.00 0.00 H+0 HETATM 86 H UNK 0 11.634 0.226 1.929 0.00 0.00 H+0 HETATM 87 H UNK 0 9.364 -1.121 0.362 0.00 0.00 H+0 HETATM 88 H UNK 0 9.474 -1.041 2.116 0.00 0.00 H+0 HETATM 89 H UNK 0 9.280 1.486 2.047 0.00 0.00 H+0 HETATM 90 H UNK 0 7.920 0.546 -0.541 0.00 0.00 H+0 HETATM 91 H UNK 0 7.262 2.872 -0.702 0.00 0.00 H+0 HETATM 92 H UNK 0 8.072 3.271 0.798 0.00 0.00 H+0 HETATM 93 H UNK 0 5.845 3.536 1.334 0.00 0.00 H+0 HETATM 94 H UNK 0 6.218 1.993 2.062 0.00 0.00 H+0 HETATM 95 H UNK 0 4.781 2.453 -0.612 0.00 0.00 H+0 HETATM 96 H UNK 0 4.008 2.173 0.943 0.00 0.00 H+0 HETATM 97 H UNK 0 5.759 0.168 -0.512 0.00 0.00 H+0 HETATM 98 H UNK 0 6.038 -0.302 1.776 0.00 0.00 H+0 HETATM 99 H UNK 0 4.334 -0.107 2.147 0.00 0.00 H+0 HETATM 100 H UNK 0 4.892 -1.490 1.192 0.00 0.00 H+0 HETATM 101 H UNK 0 3.846 0.375 -1.830 0.00 0.00 H+0 HETATM 102 H UNK 0 5.307 -4.089 -2.066 0.00 0.00 H+0 HETATM 103 H UNK 0 2.350 -3.514 -1.392 0.00 0.00 H+0 HETATM 104 H UNK 0 3.930 -6.180 -1.599 0.00 0.00 H+0 HETATM 105 H UNK 0 0.962 -5.428 -1.518 0.00 0.00 H+0 HETATM 106 H UNK 0 0.779 -7.769 -2.277 0.00 0.00 H+0 HETATM 107 H UNK 0 2.304 -9.573 -1.571 0.00 0.00 H+0 HETATM 108 H UNK 0 3.364 -8.410 -0.766 0.00 0.00 H+0 HETATM 109 H UNK 0 3.160 -8.361 -2.527 0.00 0.00 H+0 HETATM 110 H UNK 0 0.381 -8.999 -0.193 0.00 0.00 H+0 HETATM 111 H UNK 0 1.031 -8.248 1.746 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.408 -6.054 -0.023 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.306 -7.358 -0.809 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.751 -6.917 2.165 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.988 -9.148 0.938 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.101 -6.858 2.533 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.812 -6.835 0.742 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.967 -8.359 0.834 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.573 -7.221 -0.463 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.803 -4.774 1.875 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.426 -3.809 -0.107 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.331 -4.915 2.740 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.506 -3.428 2.363 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.533 -3.155 0.238 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.279 -4.743 0.262 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.885 -2.702 2.461 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.990 -4.026 2.649 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.570 -5.047 2.890 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.443 -5.102 1.350 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.963 -2.102 1.228 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.699 -2.505 -1.181 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.762 -1.307 -0.690 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.528 -0.874 0.996 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.099 0.168 2.049 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.302 2.807 0.116 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.969 2.811 -1.466 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.193 3.360 -2.599 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.583 4.601 0.120 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.244 6.502 -1.324 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.633 6.264 0.396 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.063 9.643 0.258 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.435 5.869 -2.673 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.952 6.613 -1.206 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.614 4.295 -2.659 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.121 7.011 -2.381 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.811 4.197 -1.144 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.284 3.836 -0.287 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.943 5.065 1.177 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.458 6.473 1.761 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.839 7.451 -0.733 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.755 7.153 2.078 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.057 8.192 1.511 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.418 8.501 0.979 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.292 5.992 -1.689 0.00 0.00 H+0 HETATM 155 H UNK 0 1.635 7.031 -1.298 0.00 0.00 H+0 HETATM 156 H UNK 0 1.525 6.389 1.561 0.00 0.00 H+0 HETATM 157 H UNK 0 2.023 4.724 1.689 0.00 0.00 H+0 HETATM 158 H UNK 0 0.371 5.166 2.145 0.00 0.00 H+0 HETATM 159 H UNK 0 0.617 3.938 -1.714 0.00 0.00 H+0 HETATM 160 H UNK 0 1.514 2.680 0.958 0.00 0.00 H+0 HETATM 161 H UNK 0 1.725 1.817 -1.975 0.00 0.00 H+0 HETATM 162 H UNK 0 1.566 -0.342 -1.005 0.00 0.00 H+0 HETATM 163 H UNK 0 2.126 -1.027 1.279 0.00 0.00 H+0 HETATM 164 H UNK 0 2.339 0.673 1.743 0.00 0.00 H+0 HETATM 165 H UNK 0 0.773 0.096 1.188 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.899 1.764 -2.720 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.721 3.106 -1.947 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.634 1.613 -0.214 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.728 1.701 -2.185 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.182 -0.750 -0.170 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.949 -0.687 -2.539 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 80 81 CONECT 5 3 6 82 CONECT 6 5 7 83 84 CONECT 7 6 8 85 86 CONECT 8 7 9 87 88 CONECT 9 8 10 89 CONECT 10 9 11 90 CONECT 11 10 12 91 92 CONECT 12 11 13 93 94 CONECT 13 12 14 95 96 CONECT 14 13 15 16 97 CONECT 15 14 98 99 100 CONECT 16 14 17 70 101 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 102 CONECT 21 20 22 103 CONECT 22 21 23 104 CONECT 23 22 24 105 CONECT 24 23 25 26 106 CONECT 25 24 107 108 109 CONECT 26 24 27 28 110 CONECT 27 26 111 CONECT 28 26 29 112 113 CONECT 29 28 30 31 114 CONECT 30 29 115 CONECT 31 29 32 33 116 CONECT 32 31 117 118 119 CONECT 33 31 34 35 120 CONECT 34 33 121 CONECT 35 33 36 122 123 CONECT 36 35 37 124 125 CONECT 37 36 38 39 126 CONECT 38 37 127 128 129 CONECT 39 37 40 41 130 CONECT 40 39 131 CONECT 41 39 42 132 133 CONECT 42 41 43 44 75 CONECT 43 42 134 CONECT 44 42 45 CONECT 45 44 46 72 135 CONECT 46 45 47 136 137 CONECT 47 46 48 55 138 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 139 140 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 141 CONECT 55 47 56 142 143 CONECT 56 55 57 58 144 CONECT 57 56 145 CONECT 58 56 59 146 147 CONECT 59 58 60 61 148 CONECT 60 59 149 CONECT 61 59 62 63 150 CONECT 62 61 151 152 153 CONECT 63 61 64 65 154 CONECT 64 63 155 CONECT 65 63 66 67 CONECT 66 65 156 157 158 CONECT 67 65 68 159 CONECT 68 67 69 160 CONECT 69 68 70 161 CONECT 70 69 71 16 162 CONECT 71 70 163 164 165 CONECT 72 45 73 166 167 CONECT 73 72 74 75 168 CONECT 74 73 169 CONECT 75 73 76 42 170 CONECT 76 75 171 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 6 CONECT 84 6 CONECT 85 7 CONECT 86 7 CONECT 87 8 CONECT 88 8 CONECT 89 9 CONECT 90 10 CONECT 91 11 CONECT 92 11 CONECT 93 12 CONECT 94 12 CONECT 95 13 CONECT 96 13 CONECT 97 14 CONECT 98 15 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 20 CONECT 103 21 CONECT 104 22 CONECT 105 23 CONECT 106 24 CONECT 107 25 CONECT 108 25 CONECT 109 25 CONECT 110 26 CONECT 111 27 CONECT 112 28 CONECT 113 28 CONECT 114 29 CONECT 115 30 CONECT 116 31 CONECT 117 32 CONECT 118 32 CONECT 119 32 CONECT 120 33 CONECT 121 34 CONECT 122 35 CONECT 123 35 CONECT 124 36 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 38 CONECT 130 39 CONECT 131 40 CONECT 132 41 CONECT 133 41 CONECT 134 43 CONECT 135 45 CONECT 136 46 CONECT 137 46 CONECT 138 47 CONECT 139 51 CONECT 140 51 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 60 CONECT 150 61 CONECT 151 62 CONECT 152 62 CONECT 153 62 CONECT 154 63 CONECT 155 64 CONECT 156 66 CONECT 157 66 CONECT 158 66 CONECT 159 67 CONECT 160 68 CONECT 161 69 CONECT 162 70 CONECT 163 71 CONECT 164 71 CONECT 165 71 CONECT 166 72 CONECT 167 72 CONECT 168 73 CONECT 169 74 CONECT 170 75 CONECT 171 76 MASTER 0 0 0 0 0 0 0 0 171 0 344 0 END 3D PDB for NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)SMILES for NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-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])[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 NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)InChI=1/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)27-40(60)26-41(74-51(70)31-49(67)68)28-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14+,21-17+,22-15+,35-20+/t33-,34+,36-,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,52+,53-,54-,56-/s2 Structure for NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
3D Structure for NP0225602 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-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 | C56H95N3O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1082.3800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1081.66615 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,3R,5S,7S,8R,9R,10E,12E,14S,15R,18E,20E,22R,23S,25S,26R,27S,30S,31R,33R,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(2R,6E)-10-(N''-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1R,3R,5S,7S,8R,9R,10E,12E,14S,15R,18E,20E,22R,23S,25S,26R,27S,30S,31R,33R,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(2R,6E)-10-(N''-methylcarbamimidamido)dec-6-en-2-yl]-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])[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/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)27-40(60)26-41(74-51(70)31-49(67)68)28-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14+,21-17+,22-15+,35-20+/t33-,34+,36-,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,52+,53-,54-,56-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LTUWJYTYKHHVPU-HKQQIHJHNA-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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