Showing NP-Card for Orienticin B (NP0021134)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:25:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Orienticin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Orienticin B is found in Nocardia and Nocardia orientalis PA-42867. Based on a literature review very few articles have been published on (1R,2S,18S,19R,22R,25R,28R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-chloro-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,20,23,26,32,35,37,42,44-nonahydroxy-19-{[(2S)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)methyl]-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021134 (Orienticin B)
Mrv1652307042107573D
195205 0 0 0 0 999 V2000
10.8136 -5.2536 -3.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2532 -5.0779 -2.1770 N 0 0 2 0 0 0 0 0 0 0 0 0
10.1174 -4.9218 -1.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7610 -4.7404 0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8567 -4.5660 1.2675 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7964 -4.4272 2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.0186 -3.4233 -1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2782 -2.3509 -1.7326 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8528 -2.5489 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8351 -2.5592 -0.7393 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -3.3149 0.4324 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8482 -5.5529 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7532 1.9724 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
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95183 1 0 0 0 0
96184 1 1 0 0 0
97185 1 0 0 0 0
98186 1 6 0 0 0
99187 1 0 0 0 0
99188 1 0 0 0 0
99189 1 0 0 0 0
103190 1 0 0 0 0
104191 1 0 0 0 0
106192 1 0 0 0 0
107193 1 0 0 0 0
108194 1 1 0 0 0
109195 1 0 0 0 0
M END
3D MOL for NP0021134 (Orienticin B)
RDKit 3D
195205 0 0 0 0 0 0 0 0999 V2000
10.8136 -5.2536 -3.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2532 -5.0779 -2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
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9.8567 -4.5660 1.2675 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3658 -2.7977 -2.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5870 -3.3149 0.4324 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8482 -5.5529 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 -6.2257 1.9789 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -5.6990 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9093 -3.5621 2.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6915 -1.9209 1.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 -1.4565 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.3160 -0.1381 0.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3962 2.2422 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4635 0.9095 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 0.0473 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 0.7235 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 2.0537 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 2.8271 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 4.1906 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 5.0412 0.6669 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4481 5.3203 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 5.8219 0.9621 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6325 6.2575 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2844 7.2334 -0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 7.0291 1.7102 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9807 8.2118 0.9912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 6.9304 2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2210 6.1539 3.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 6.3495 0.9745 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2581 6.3750 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5637 2.8408 -0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 1.9724 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 1.8657 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7855 0.9561 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9163 0.1538 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9954 0.2724 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9147 1.1931 -2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8744 -1.0323 -1.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9531 -0.7217 -2.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1115 -4.3848 -4.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7506 -5.5080 -3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.2881 -3.6089 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2752 -4.6897 3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0348 -1.8608 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 -3.5018 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0875 -6.0481 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 -1.3550 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -2.0287 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4538 0.1523 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 4.5464 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 5.0449 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 6.7421 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 5.4077 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 6.9003 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 7.1148 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 8.9363 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 7.9526 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8665 7.0849 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 7.7853 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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5 7 1 0
3 8 1 0
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10 11 1 0
11 12 1 0
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12 14 1 0
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31 54 1 0
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101102 1 0
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49 27 1 0
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6118 1 0
6119 1 0
6120 1 0
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7123 1 0
10124 1 0
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30136 1 0
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51147 1 0
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99187 1 0
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99189 1 0
103190 1 0
104191 1 0
106192 1 0
107193 1 0
108194 1 1
109195 1 0
M END
3D SDF for NP0021134 (Orienticin B)
Mrv1652307042107573D
195205 0 0 0 0 999 V2000
10.8136 -5.2536 -3.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2532 -5.0779 -2.1770 N 0 0 2 0 0 0 0 0 0 0 0 0
10.1174 -4.9218 -1.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7610 -4.7404 0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8567 -4.5660 1.2675 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7964 -4.4272 2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0280 -5.7923 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2387 -3.8543 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 -3.2105 -2.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0186 -3.4233 -1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2782 -2.3509 -1.7326 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8528 -2.5489 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3658 -2.7977 -2.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 -2.5592 -0.7393 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -3.3149 0.4324 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1386 -4.7434 0.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8482 -5.5529 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 -6.2257 1.9789 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -5.6990 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -2.8314 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 -3.5621 2.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6915 -1.9209 1.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 -1.4565 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3079 -2.1602 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 -3.4479 1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9618 -1.8062 1.6853 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2743 -1.7483 1.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3310 -0.8656 -0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -0.6865 -0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0401 -0.7734 -0.8609 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7549 -1.7461 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8636 -1.4695 1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3715 -2.9699 -0.4958 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0001 -3.7926 -1.6301 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9850 -3.5331 -2.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9778 -5.2438 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7615 -6.0818 -2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7324 -7.4710 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5456 -8.3350 -2.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9233 -7.9887 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1224 -7.1425 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 -7.7261 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 -5.7831 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 -4.9354 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4673 -3.8815 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 -3.0765 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4184 -3.3139 2.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 -4.3730 2.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 -5.1951 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5563 -6.2077 2.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 0.6418 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6753 0.4789 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9496 0.6365 -0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8396 -0.4346 0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3160 -0.1381 0.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8390 -0.0173 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9578 -1.2996 -0.3826 N 0 0 2 0 0 0 0 0 0 0 0 0
-10.6470 1.0824 -0.5905 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0145 0.7624 -1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5660 2.1259 -0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1175 3.5156 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5235 1.8518 0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 1.5418 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 2.2004 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4299 2.7578 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 2.6596 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 2.0296 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6786 1.8157 3.3700 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 1.4602 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 3.1879 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3962 2.2422 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4635 0.9095 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 0.0473 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 0.7235 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 2.0537 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 2.8271 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 4.1906 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 5.0412 0.6669 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4481 5.3203 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 5.8219 0.9621 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6325 6.2575 0.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2844 7.2334 -0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 7.0291 1.7102 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9807 8.2118 0.9912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 6.9304 2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2210 6.1539 3.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 6.3495 0.9745 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2581 6.3750 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 7.3225 0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4763 6.7691 -0.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0808 7.8221 -1.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1720 8.1702 -2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 9.0400 -0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7533 10.1185 -1.2859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 9.4627 0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6405 10.6714 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 8.3970 1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 2.8408 -0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 1.9724 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 1.8657 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7855 0.9561 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9163 0.1538 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9954 0.2724 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9147 1.1931 -2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8744 -1.0323 -1.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9531 -0.7217 -2.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1115 -4.3848 -4.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7506 -5.5080 -3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3862 -6.1360 -3.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9254 -4.2928 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5741 -5.8982 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5343 -3.9101 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3936 -5.6534 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.6089 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2752 -4.6897 3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5923 -5.1958 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2693 -3.4330 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4118 -6.3805 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 -6.4947 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9442 -5.5469 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 -3.9098 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6524 -2.4071 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 -1.8608 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 -3.5018 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 -4.7435 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 -5.1705 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4818 -6.9283 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 -6.0481 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 -1.3550 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -2.0287 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0273 -1.4871 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 -1.0823 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 -0.0647 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3423 -0.9872 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 -3.3123 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 -3.4283 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5438 -3.8045 -4.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4545 -5.7913 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0952 -8.6734 -3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8778 -9.0833 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 -7.3580 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 -3.7857 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 -2.6461 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 -4.5197 3.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8203 -6.3750 3.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 0.9253 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0158 0.7617 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5412 -0.5839 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6030 -1.4126 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8790 -0.4093 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2358 -0.6550 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8779 1.0423 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5185 -2.1946 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9662 -1.3069 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5457 1.5388 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1972 0.3764 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0965 2.0985 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1769 3.8582 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4519 4.2224 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0945 3.5761 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 2.4304 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9119 3.3014 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 1.0398 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 0.5743 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 0.1523 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 4.5464 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 5.0449 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 6.7421 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 5.4077 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 6.9003 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 7.1148 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 8.9363 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 7.9526 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 6.7314 4.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 7.0849 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 7.7853 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9807 6.0394 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 6.1598 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0178 7.4201 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 7.6582 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 8.8836 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 10.5286 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 9.7275 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 11.6132 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 10.6044 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 10.8469 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7993 2.4320 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4183 1.1102 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9022 -0.1806 -3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 1.1364 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3160 -1.3119 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6111 -0.1120 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 6 0 0 0
58 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
54 66 1 0 0 0 0
66 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
70 72 2 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
78101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
105108 1 0 0 0 0
108109 1 0 0 0 0
108 11 1 0 0 0 0
76 23 1 0 0 0 0
90 81 1 0 0 0 0
100 92 1 0 0 0 0
107102 1 0 0 0 0
49 27 1 0 0 0 0
65 56 1 0 0 0 0
72 66 1 0 0 0 0
79 74 2 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
2113 1 0 0 0 0
3114 1 1 0 0 0
4115 1 0 0 0 0
4116 1 0 0 0 0
5117 1 6 0 0 0
6118 1 0 0 0 0
6119 1 0 0 0 0
6120 1 0 0 0 0
7121 1 0 0 0 0
7122 1 0 0 0 0
7123 1 0 0 0 0
10124 1 0 0 0 0
11125 1 6 0 0 0
14126 1 0 0 0 0
15127 1 1 0 0 0
16128 1 0 0 0 0
16129 1 0 0 0 0
18130 1 0 0 0 0
18131 1 0 0 0 0
22132 1 0 0 0 0
23133 1 6 0 0 0
26134 1 0 0 0 0
27135 1 1 0 0 0
30136 1 0 0 0 0
31137 1 6 0 0 0
34138 1 0 0 0 0
35139 1 6 0 0 0
38140 1 0 0 0 0
40141 1 0 0 0 0
42142 1 0 0 0 0
43143 1 0 0 0 0
45144 1 0 0 0 0
48145 1 0 0 0 0
50146 1 0 0 0 0
51147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 6 0 0 0
56150 1 6 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
60156 1 0 0 0 0
60157 1 0 0 0 0
61158 1 1 0 0 0
62159 1 0 0 0 0
63160 1 6 0 0 0
64161 1 0 0 0 0
64162 1 0 0 0 0
64163 1 0 0 0 0
67164 1 0 0 0 0
68165 1 0 0 0 0
72166 1 0 0 0 0
75167 1 0 0 0 0
77168 1 0 0 0 0
81169 1 1 0 0 0
83170 1 1 0 0 0
84171 1 0 0 0 0
84172 1 0 0 0 0
85173 1 0 0 0 0
86174 1 1 0 0 0
87175 1 0 0 0 0
88176 1 1 0 0 0
89177 1 0 0 0 0
90178 1 6 0 0 0
92179 1 6 0 0 0
93180 1 0 0 0 0
93181 1 0 0 0 0
94182 1 6 0 0 0
95183 1 0 0 0 0
96184 1 1 0 0 0
97185 1 0 0 0 0
98186 1 6 0 0 0
99187 1 0 0 0 0
99188 1 0 0 0 0
99189 1 0 0 0 0
103190 1 0 0 0 0
104191 1 0 0 0 0
106192 1 0 0 0 0
107193 1 0 0 0 0
108194 1 1 0 0 0
109195 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021134
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C([H])=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C72H86ClN9O27/c1-26(2)15-38(76-6)64(94)81-54-57(90)29-7-11-34(12-8-29)104-44-18-32-19-45(61(44)109-71-62(59(92)58(91)46(25-83)106-71)107-48-23-42(87)56(89)27(3)102-48)105-43-14-10-31(17-37(43)73)60(108-49-24-72(5,75)63(93)28(4)103-49)55-69(99)80-53(70(100)101)36-20-33(84)21-41(86)50(36)35-16-30(9-13-40(35)85)51(66(96)82-55)79-67(97)52(32)78-65(95)39(22-47(74)88)77-68(54)98/h7-14,16-21,26-28,38-39,42,46,48-49,51-60,62-63,71,76,83-87,89-93H,15,22-25,75H2,1-6H3,(H2,74,88)(H,77,98)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,82,96)(H,100,101)/t27-,28-,38+,39-,42+,46+,48+,49+,51-,52-,53+,54-,55-,56-,57+,58-,59+,60+,62+,63-,71-,72+/m1/s1
> <INCHI_KEY>
VUYIFQIEISVCHE-SEZUVTQISA-N
> <FORMULA>
C72H86ClN9O27
> <MOLECULAR_WEIGHT>
1544.97
> <EXACT_MASS>
1543.5321662
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
156.8760361806124
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,18S,19R,22R,25R,28R,40S)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
-0.00
> <JCHEM_LOGP>
-4.819573955435093
> <ALOGPS_LOGS>
-3.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.838072295788129
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.987620850880964
> <JCHEM_PKA_STRONGEST_BASIC>
10.150699813341397
> <JCHEM_POLAR_SURFACE_AREA>
569.1800000000003
> <JCHEM_REFRACTIVITY>
371.16259999999977
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,18S,19R,22R,25R,28R,40S)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021134 (Orienticin B)
RDKit 3D
195205 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0021134 (Orienticin B)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 10.814 -5.254 -3.531 0.00 0.00 C+0 HETATM 2 N UNK 0 11.253 -5.078 -2.177 0.00 0.00 N+0 HETATM 3 C UNK 0 10.117 -4.922 -1.239 0.00 0.00 C+0 HETATM 4 C UNK 0 10.761 -4.740 0.102 0.00 0.00 C+0 HETATM 5 C UNK 0 9.857 -4.566 1.268 0.00 0.00 C+0 HETATM 6 C UNK 0 10.796 -4.427 2.497 0.00 0.00 C+0 HETATM 7 C UNK 0 9.028 -5.792 1.494 0.00 0.00 C+0 HETATM 8 C UNK 0 9.239 -3.854 -1.688 0.00 0.00 C+0 HETATM 9 O UNK 0 9.600 -3.211 -2.745 0.00 0.00 O+0 HETATM 10 N UNK 0 8.019 -3.423 -1.115 0.00 0.00 N+0 HETATM 11 C UNK 0 7.278 -2.351 -1.733 0.00 0.00 C+0 HETATM 12 C UNK 0 5.853 -2.549 -1.675 0.00 0.00 C+0 HETATM 13 O UNK 0 5.366 -2.798 -2.905 0.00 0.00 O+0 HETATM 14 N UNK 0 4.835 -2.559 -0.739 0.00 0.00 N+0 HETATM 15 C UNK 0 4.587 -3.315 0.432 0.00 0.00 C+0 HETATM 16 C UNK 0 4.139 -4.743 0.105 0.00 0.00 C+0 HETATM 17 C UNK 0 3.848 -5.553 1.295 0.00 0.00 C+0 HETATM 18 N UNK 0 4.886 -6.226 1.979 0.00 0.00 N+0 HETATM 19 O UNK 0 2.685 -5.699 1.776 0.00 0.00 O+0 HETATM 20 C UNK 0 3.669 -2.831 1.457 0.00 0.00 C+0 HETATM 21 O UNK 0 3.909 -3.562 2.570 0.00 0.00 O+0 HETATM 22 N UNK 0 2.692 -1.921 1.651 0.00 0.00 N+0 HETATM 23 C UNK 0 1.536 -1.456 0.860 0.00 0.00 C+0 HETATM 24 C UNK 0 0.308 -2.160 1.307 0.00 0.00 C+0 HETATM 25 O UNK 0 0.610 -3.448 1.314 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.962 -1.806 1.685 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.274 -1.748 1.119 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.490 -1.084 -0.171 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.331 -0.866 -0.713 0.00 0.00 O+0 HETATM 30 N UNK 0 -3.614 -0.687 -0.859 0.00 0.00 N+0 HETATM 31 C UNK 0 -5.040 -0.773 -0.861 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.755 -1.746 -0.094 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.864 -1.470 1.180 0.00 0.00 O+0 HETATM 34 N UNK 0 -6.372 -2.970 -0.496 0.00 0.00 N+0 HETATM 35 C UNK 0 -6.000 -3.793 -1.630 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.985 -3.533 -2.711 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.020 -2.809 -2.476 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.868 -4.026 -3.994 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.978 -5.244 -1.337 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.761 -6.082 -2.076 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.732 -7.471 -1.857 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.546 -8.335 -2.623 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.923 -7.989 -0.912 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.122 -7.143 -0.159 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.303 -7.726 0.773 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.128 -5.783 -0.339 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.319 -4.935 0.591 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.467 -3.882 0.252 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.035 -3.076 1.252 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.418 -3.314 2.583 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.258 -4.373 2.916 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.721 -5.195 1.921 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.556 -6.208 2.336 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.643 0.642 -0.616 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.675 0.479 0.265 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.950 0.637 -0.245 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.840 -0.435 0.264 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.316 -0.138 0.196 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.839 -0.017 1.631 0.00 0.00 C+0 HETATM 60 N UNK 0 -10.958 -1.300 -0.383 0.00 0.00 N+0 HETATM 61 C UNK 0 -10.647 1.082 -0.591 0.00 0.00 C+0 HETATM 62 O UNK 0 -11.014 0.762 -1.895 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.566 2.126 -0.592 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.117 3.516 -0.414 0.00 0.00 C+0 HETATM 65 O UNK 0 -8.524 1.852 0.285 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.479 1.542 -0.157 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.672 2.200 -1.039 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.430 2.758 -0.585 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.019 2.660 0.687 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.817 2.030 1.588 0.00 0.00 C+0 HETATM 71 Cl UNK 0 -2.679 1.816 3.370 0.00 0.00 Cl+0 HETATM 72 C UNK 0 -4.070 1.460 1.150 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.669 3.188 1.112 0.00 0.00 O+0 HETATM 74 C UNK 0 0.396 2.242 0.809 0.00 0.00 C+0 HETATM 75 C UNK 0 0.464 0.910 1.073 0.00 0.00 C+0 HETATM 76 C UNK 0 1.509 0.047 0.690 0.00 0.00 C+0 HETATM 77 C UNK 0 2.558 0.724 -0.016 0.00 0.00 C+0 HETATM 78 C UNK 0 2.515 2.054 -0.270 0.00 0.00 C+0 HETATM 79 C UNK 0 1.455 2.827 0.123 0.00 0.00 C+0 HETATM 80 O UNK 0 1.496 4.191 -0.193 0.00 0.00 O+0 HETATM 81 C UNK 0 2.217 5.041 0.667 0.00 0.00 C+0 HETATM 82 O UNK 0 3.448 5.320 0.019 0.00 0.00 O+0 HETATM 83 C UNK 0 4.310 5.822 0.962 0.00 0.00 C+0 HETATM 84 C UNK 0 5.633 6.258 0.309 0.00 0.00 C+0 HETATM 85 O UNK 0 5.284 7.233 -0.610 0.00 0.00 O+0 HETATM 86 C UNK 0 3.814 7.029 1.710 0.00 0.00 C+0 HETATM 87 O UNK 0 3.981 8.212 0.991 0.00 0.00 O+0 HETATM 88 C UNK 0 2.392 6.930 2.170 0.00 0.00 C+0 HETATM 89 O UNK 0 2.221 6.154 3.299 0.00 0.00 O+0 HETATM 90 C UNK 0 1.605 6.349 0.975 0.00 0.00 C+0 HETATM 91 O UNK 0 0.258 6.375 1.232 0.00 0.00 O+0 HETATM 92 C UNK 0 -0.414 7.322 0.465 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.476 6.769 -0.403 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.081 7.822 -1.279 0.00 0.00 C+0 HETATM 95 O UNK 0 -1.172 8.170 -2.269 0.00 0.00 O+0 HETATM 96 C UNK 0 -2.396 9.040 -0.470 0.00 0.00 C+0 HETATM 97 O UNK 0 -2.753 10.118 -1.286 0.00 0.00 O+0 HETATM 98 C UNK 0 -1.281 9.463 0.461 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.641 10.671 1.271 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.846 8.397 1.253 0.00 0.00 O+0 HETATM 101 O UNK 0 3.564 2.841 -0.968 0.00 0.00 O+0 HETATM 102 C UNK 0 4.753 1.972 -1.101 0.00 0.00 C+0 HETATM 103 C UNK 0 5.689 1.866 -0.121 0.00 0.00 C+0 HETATM 104 C UNK 0 6.785 0.956 -0.212 0.00 0.00 C+0 HETATM 105 C UNK 0 6.916 0.154 -1.324 0.00 0.00 C+0 HETATM 106 C UNK 0 5.995 0.272 -2.336 0.00 0.00 C+0 HETATM 107 C UNK 0 4.915 1.193 -2.204 0.00 0.00 C+0 HETATM 108 C UNK 0 7.874 -1.032 -1.309 0.00 0.00 C+0 HETATM 109 O UNK 0 8.953 -0.722 -2.112 0.00 0.00 O+0 HETATM 110 H UNK 0 11.111 -4.385 -4.183 0.00 0.00 H+0 HETATM 111 H UNK 0 9.751 -5.508 -3.642 0.00 0.00 H+0 HETATM 112 H UNK 0 11.386 -6.136 -3.954 0.00 0.00 H+0 HETATM 113 H UNK 0 11.925 -4.293 -2.048 0.00 0.00 H+0 HETATM 114 H UNK 0 9.574 -5.898 -1.259 0.00 0.00 H+0 HETATM 115 H UNK 0 11.534 -3.910 0.042 0.00 0.00 H+0 HETATM 116 H UNK 0 11.394 -5.653 0.317 0.00 0.00 H+0 HETATM 117 H UNK 0 9.288 -3.609 1.285 0.00 0.00 H+0 HETATM 118 H UNK 0 10.275 -4.690 3.423 0.00 0.00 H+0 HETATM 119 H UNK 0 11.592 -5.196 2.326 0.00 0.00 H+0 HETATM 120 H UNK 0 11.269 -3.433 2.483 0.00 0.00 H+0 HETATM 121 H UNK 0 9.412 -6.380 2.375 0.00 0.00 H+0 HETATM 122 H UNK 0 9.082 -6.495 0.633 0.00 0.00 H+0 HETATM 123 H UNK 0 7.944 -5.547 1.645 0.00 0.00 H+0 HETATM 124 H UNK 0 7.673 -3.910 -0.268 0.00 0.00 H+0 HETATM 125 H UNK 0 7.652 -2.407 -2.837 0.00 0.00 H+0 HETATM 126 H UNK 0 4.035 -1.861 -0.959 0.00 0.00 H+0 HETATM 127 H UNK 0 5.636 -3.502 0.879 0.00 0.00 H+0 HETATM 128 H UNK 0 3.241 -4.744 -0.550 0.00 0.00 H+0 HETATM 129 H UNK 0 4.982 -5.170 -0.495 0.00 0.00 H+0 HETATM 130 H UNK 0 5.482 -6.928 1.490 0.00 0.00 H+0 HETATM 131 H UNK 0 5.088 -6.048 2.984 0.00 0.00 H+0 HETATM 132 H UNK 0 2.691 -1.355 2.582 0.00 0.00 H+0 HETATM 133 H UNK 0 1.698 -2.029 -0.091 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.027 -1.487 2.762 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.910 -1.082 1.820 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.338 -0.065 -1.735 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.342 -0.987 -1.934 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.183 -3.312 0.088 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.038 -3.428 -2.046 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.544 -3.805 -4.703 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.455 -5.791 -2.845 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.095 -8.673 -3.484 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.878 -9.083 -0.715 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.606 -7.358 1.358 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.043 -3.786 -0.817 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.031 -2.646 3.376 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.522 -4.520 3.967 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.820 -6.375 3.276 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.084 0.925 -1.589 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.016 0.762 -1.323 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.541 -0.584 1.356 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.603 -1.413 -0.208 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.879 -0.409 1.673 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.236 -0.655 2.331 0.00 0.00 H+0 HETATM 155 H UNK 0 -10.878 1.042 1.929 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.518 -2.195 -0.016 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.966 -1.307 -1.426 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.546 1.539 -0.117 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.197 0.376 -2.331 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.097 2.099 -1.621 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.177 3.858 0.622 0.00 0.00 H+0 HETATM 162 H UNK 0 -9.452 4.222 -0.992 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.095 3.576 -0.948 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.800 2.430 -2.147 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.912 3.301 -1.456 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.497 1.040 2.089 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.368 0.574 1.792 0.00 0.00 H+0 HETATM 168 H UNK 0 3.454 0.152 -0.406 0.00 0.00 H+0 HETATM 169 H UNK 0 2.532 4.546 1.620 0.00 0.00 H+0 HETATM 170 H UNK 0 4.599 5.045 1.716 0.00 0.00 H+0 HETATM 171 H UNK 0 6.206 6.742 1.110 0.00 0.00 H+0 HETATM 172 H UNK 0 6.156 5.408 -0.132 0.00 0.00 H+0 HETATM 173 H UNK 0 4.639 6.900 -1.296 0.00 0.00 H+0 HETATM 174 H UNK 0 4.468 7.115 2.629 0.00 0.00 H+0 HETATM 175 H UNK 0 4.102 8.936 1.640 0.00 0.00 H+0 HETATM 176 H UNK 0 1.973 7.953 2.317 0.00 0.00 H+0 HETATM 177 H UNK 0 1.816 6.731 4.018 0.00 0.00 H+0 HETATM 178 H UNK 0 1.867 7.085 0.148 0.00 0.00 H+0 HETATM 179 H UNK 0 0.383 7.785 -0.203 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.981 6.039 -1.107 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.232 6.160 0.141 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.018 7.420 -1.745 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.353 7.658 -2.150 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.295 8.884 0.201 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.936 10.529 -1.683 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.425 9.727 -0.194 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.169 11.613 0.857 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.298 10.604 2.317 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.724 10.847 1.171 0.00 0.00 H+0 HETATM 190 H UNK 0 5.799 2.432 0.843 0.00 0.00 H+0 HETATM 191 H UNK 0 7.418 1.110 0.705 0.00 0.00 H+0 HETATM 192 H UNK 0 5.902 -0.181 -3.363 0.00 0.00 H+0 HETATM 193 H UNK 0 4.312 1.136 -3.147 0.00 0.00 H+0 HETATM 194 H UNK 0 8.316 -1.312 -0.336 0.00 0.00 H+0 HETATM 195 H UNK 0 9.611 -0.112 -1.722 0.00 0.00 H+0 CONECT 1 2 110 111 112 CONECT 2 1 3 113 CONECT 3 2 4 8 114 CONECT 4 3 5 115 116 CONECT 5 4 6 7 117 CONECT 6 5 118 119 120 CONECT 7 5 121 122 123 CONECT 8 3 9 10 CONECT 9 8 CONECT 10 8 11 124 CONECT 11 10 12 108 125 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 126 CONECT 15 14 16 20 127 CONECT 16 15 17 128 129 CONECT 17 16 18 19 CONECT 18 17 130 131 CONECT 19 17 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 132 CONECT 23 22 24 76 133 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 134 CONECT 27 26 28 49 135 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 136 CONECT 31 30 32 54 137 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 138 CONECT 35 34 36 39 139 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 140 CONECT 39 35 40 46 CONECT 40 39 41 141 CONECT 41 40 42 43 CONECT 42 41 142 CONECT 43 41 44 143 CONECT 44 43 45 46 CONECT 45 44 144 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 145 CONECT 49 48 50 27 CONECT 50 49 51 146 CONECT 51 50 52 147 CONECT 52 51 53 47 CONECT 53 52 148 CONECT 54 31 55 66 149 CONECT 55 54 56 CONECT 56 55 57 65 150 CONECT 57 56 58 151 152 CONECT 58 57 59 60 61 CONECT 59 58 153 154 155 CONECT 60 58 156 157 CONECT 61 58 62 63 158 CONECT 62 61 159 CONECT 63 61 64 65 160 CONECT 64 63 161 162 163 CONECT 65 63 56 CONECT 66 54 67 72 CONECT 67 66 68 164 CONECT 68 67 69 165 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 66 166 CONECT 73 69 74 CONECT 74 73 75 79 CONECT 75 74 76 167 CONECT 76 75 77 23 CONECT 77 76 78 168 CONECT 78 77 79 101 CONECT 79 78 80 74 CONECT 80 79 81 CONECT 81 80 82 90 169 CONECT 82 81 83 CONECT 83 82 84 86 170 CONECT 84 83 85 171 172 CONECT 85 84 173 CONECT 86 83 87 88 174 CONECT 87 86 175 CONECT 88 86 89 90 176 CONECT 89 88 177 CONECT 90 88 91 81 178 CONECT 91 90 92 CONECT 92 91 93 100 179 CONECT 93 92 94 180 181 CONECT 94 93 95 96 182 CONECT 95 94 183 CONECT 96 94 97 98 184 CONECT 97 96 185 CONECT 98 96 99 100 186 CONECT 99 98 187 188 189 CONECT 100 98 92 CONECT 101 78 102 CONECT 102 101 103 107 CONECT 103 102 104 190 CONECT 104 103 105 191 CONECT 105 104 106 108 CONECT 106 105 107 192 CONECT 107 106 102 193 CONECT 108 105 109 11 194 CONECT 109 108 195 CONECT 110 1 CONECT 111 1 CONECT 112 1 CONECT 113 2 CONECT 114 3 CONECT 115 4 CONECT 116 4 CONECT 117 5 CONECT 118 6 CONECT 119 6 CONECT 120 6 CONECT 121 7 CONECT 122 7 CONECT 123 7 CONECT 124 10 CONECT 125 11 CONECT 126 14 CONECT 127 15 CONECT 128 16 CONECT 129 16 CONECT 130 18 CONECT 131 18 CONECT 132 22 CONECT 133 23 CONECT 134 26 CONECT 135 27 CONECT 136 30 CONECT 137 31 CONECT 138 34 CONECT 139 35 CONECT 140 38 CONECT 141 40 CONECT 142 42 CONECT 143 43 CONECT 144 45 CONECT 145 48 CONECT 146 50 CONECT 147 51 CONECT 148 53 CONECT 149 54 CONECT 150 56 CONECT 151 57 CONECT 152 57 CONECT 153 59 CONECT 154 59 CONECT 155 59 CONECT 156 60 CONECT 157 60 CONECT 158 61 CONECT 159 62 CONECT 160 63 CONECT 161 64 CONECT 162 64 CONECT 163 64 CONECT 164 67 CONECT 165 68 CONECT 166 72 CONECT 167 75 CONECT 168 77 CONECT 169 81 CONECT 170 83 CONECT 171 84 CONECT 172 84 CONECT 173 85 CONECT 174 86 CONECT 175 87 CONECT 176 88 CONECT 177 89 CONECT 178 90 CONECT 179 92 CONECT 180 93 CONECT 181 93 CONECT 182 94 CONECT 183 95 CONECT 184 96 CONECT 185 97 CONECT 186 98 CONECT 187 99 CONECT 188 99 CONECT 189 99 CONECT 190 103 CONECT 191 104 CONECT 192 106 CONECT 193 107 CONECT 194 108 CONECT 195 109 MASTER 0 0 0 0 0 0 0 0 195 0 410 0 END SMILES for NP0021134 (Orienticin B)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C([H])=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021134 (Orienticin B)InChI=1S/C72H86ClN9O27/c1-26(2)15-38(76-6)64(94)81-54-57(90)29-7-11-34(12-8-29)104-44-18-32-19-45(61(44)109-71-62(59(92)58(91)46(25-83)106-71)107-48-23-42(87)56(89)27(3)102-48)105-43-14-10-31(17-37(43)73)60(108-49-24-72(5,75)63(93)28(4)103-49)55-69(99)80-53(70(100)101)36-20-33(84)21-41(86)50(36)35-16-30(9-13-40(35)85)51(66(96)82-55)79-67(97)52(32)78-65(95)39(22-47(74)88)77-68(54)98/h7-14,16-21,26-28,38-39,42,46,48-49,51-60,62-63,71,76,83-87,89-93H,15,22-25,75H2,1-6H3,(H2,74,88)(H,77,98)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,82,96)(H,100,101)/t27-,28-,38+,39-,42+,46+,48+,49+,51-,52-,53+,54-,55-,56-,57+,58-,59+,60+,62+,63-,71-,72+/m1/s1 3D Structure for NP0021134 (Orienticin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H86ClN9O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1544.9700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1543.53217 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,18S,19R,22R,25R,28R,40S)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,18S,19R,22R,25R,28R,40S)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@@H](CC(C)C)C(=O)N[C@@H]1[C@@H](O)C2=CC=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@H](O[C@H]5C[C@](C)(N)[C@H](O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(N)=O)NC1=O)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1C(NC5=O)C(O)=O)=C3O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H86ClN9O27/c1-26(2)15-38(76-6)64(94)81-54-57(90)29-7-11-34(12-8-29)104-44-18-32-19-45(61(44)109-71-62(59(92)58(91)46(25-83)106-71)107-48-23-42(87)56(89)27(3)102-48)105-43-14-10-31(17-37(43)73)60(108-49-24-72(5,75)63(93)28(4)103-49)55-69(99)80-53(70(100)101)36-20-33(84)21-41(86)50(36)35-16-30(9-13-40(35)85)51(66(96)82-55)79-67(97)52(32)78-65(95)39(22-47(74)88)77-68(54)98/h7-14,16-21,26-28,38-39,42,46,48-49,51-60,62-63,71,76,83-87,89-93H,15,22-25,75H2,1-6H3,(H2,74,88)(H,77,98)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,82,96)(H,100,101)/t27-,28-,38+,39-,42+,46+,48+,49+,51-,52-,53?,54-,55-,56-,57+,58-,59+,60+,62+,63-,71-,72+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VUYIFQIEISVCHE-SEZUVTQISA-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 | NPA021350 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443251 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
