Showing NP-Card for Controlin II (NP0341875)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-10-14 08:46:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-07-30 22:16:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0341875 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3363 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Controlin II | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review a small amount of articles have been published on Controlin II. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0341875 (Controlin II)
Mrv2104 01112308582D
119126 0 0 1 0 999 V2000
14.8324 -3.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 -3.9590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2876 -4.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5249 -4.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4159 -3.3300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0697 -2.8267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8716 -2.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9607 -2.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6144 -1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1980 -1.6944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0891 -0.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5443 -2.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7816 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6726 -1.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6532 -3.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3965 -5.2800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7428 -5.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9801 -5.4688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3264 -5.9720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4353 -6.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5637 -5.6575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.1473 -5.8462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4935 -6.3494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6025 -7.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.4234 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9681 -0.3105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2054 0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 0.8218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3338 1.1363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6801 0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 0.9476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2636 0.4444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3726 -0.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 0.7589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8472 0.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 1.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6293 1.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 2.0799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9368 2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 3.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 1.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 1.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4622 2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8786 2.4573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7696 3.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6413 2.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2950 2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7502 1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6219 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4935 -0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.1085 -4.3365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9995 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8711 -4.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1592 -5.5946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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17.5562 -7.3559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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21.1518 -7.2930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.8055 -6.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2607 -8.1108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0234 -8.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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20.7160 -9.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8443 -8.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9025 -7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1398 -7.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4861 -8.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5950 -8.8657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9413 -9.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1786 -9.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5249 -9.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7622 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1085 -9.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3458 -9.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6920 -9.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9293 -9.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2756 -10.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5129 -9.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 -9.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4428 -10.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9681 -11.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3577 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4667 -9.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2294 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3383 -11.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8130 -5.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7040 -4.2736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3577 -3.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2488 -2.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
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47 46 1 0 0 0 0
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49 48 1 1 0 0 0
50 49 1 0 0 0 0
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39 69 1 6 0 0 0
36 70 2 0 0 0 0
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85 87 1 0 0 0 0
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114115 1 0 0 0 0
74116 1 0 0 0 0
117116 1 0 0 0 0
2117 1 0 0 0 0
117118 1 1 0 0 0
118119 1 0 0 0 0
M END
3D SDF for NP0341875 (Controlin II)
Mrv2104 01112308582D
119126 0 0 1 0 999 V2000
14.8324 -3.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 -3.9590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2876 -4.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5249 -4.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4159 -3.3300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0697 -2.8267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8716 -2.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9607 -2.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6144 -1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1980 -1.6944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0891 -0.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5443 -2.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7816 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6726 -1.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6532 -3.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3965 -5.2800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7428 -5.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9801 -5.4688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3264 -5.9720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4353 -6.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5637 -5.6575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9099 -6.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1473 -5.8462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4935 -6.3494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6025 -7.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7308 -6.0349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0771 -6.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6219 -5.2171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 -4.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2756 -4.7139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1667 -3.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4040 -3.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.4547 -4.8397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.7114 -2.5751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.4234 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9681 -0.3105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2054 0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 0.8218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3338 1.1363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6801 0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 0.9476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2636 0.4444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3726 -0.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 0.7589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8472 0.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 1.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0457 2.0799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9368 2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 3.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 1.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 1.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.8786 2.4573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7696 3.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6413 2.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2950 2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7502 1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6219 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4935 -0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3652 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2368 -3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1085 -4.3365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9995 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8711 -4.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1592 -5.5946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2682 -6.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0309 -6.7269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6846 -6.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5756 -5.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4473 -6.5382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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20.6070 -8.6140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.9025 -7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1398 -7.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4861 -8.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5950 -8.8657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9413 -9.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1786 -9.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5249 -9.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7622 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1085 -9.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3458 -9.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6920 -9.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9293 -9.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2756 -10.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5129 -9.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 -9.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4428 -10.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9681 -11.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3577 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4667 -9.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2294 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3383 -11.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8130 -5.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7040 -4.2736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3577 -3.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 13 1 6 0 0 0
13 14 1 0 0 0 0
12 15 1 0 0 0 0
5 15 1 0 0 0 0
3 16 1 0 0 0 0
16 17 1 6 0 0 0
18 17 1 1 0 0 0
19 18 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 6 0 0 0
23 22 1 1 0 0 0
24 23 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
23 33 1 0 0 0 0
21 34 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 0 0 0 0
37 36 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
46 45 1 1 0 0 0
47 46 1 0 0 0 0
47 48 1 6 0 0 0
49 48 1 1 0 0 0
50 49 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 0 0 0 0
52 53 1 1 0 0 0
52 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 57 1 1 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
49 59 1 0 0 0 0
47 60 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
62 63 1 6 0 0 0
62 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
46 66 1 0 0 0 0
44 67 1 6 0 0 0
41 68 2 0 0 0 0
39 69 1 6 0 0 0
36 70 2 0 0 0 0
34 71 1 0 0 0 0
71 72 1 6 0 0 0
71 73 1 0 0 0 0
18 73 1 0 0 0 0
16 74 1 0 0 0 0
74 75 1 1 0 0 0
76 75 1 6 0 0 0
76 77 1 0 0 0 0
77 78 1 1 0 0 0
77 79 1 0 0 0 0
79 80 1 6 0 0 0
79 81 1 0 0 0 0
81 82 1 1 0 0 0
82 83 1 0 0 0 0
84 83 1 1 0 0 0
85 84 1 0 0 0 0
85 86 1 6 0 0 0
85 87 1 0 0 0 0
87 88 1 1 0 0 0
87 89 1 0 0 0 0
89 90 1 1 0 0 0
89 91 1 0 0 0 0
91 92 1 1 0 0 0
91 93 1 0 0 0 0
84 93 1 0 0 0 0
81 94 1 0 0 0 0
95 94 1 0 0 0 0
76 95 1 0 0 0 0
95 96 1 1 0 0 0
97 96 1 1 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
108111 2 0 0 0 0
97112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
74116 1 0 0 0 0
117116 1 0 0 0 0
2117 1 0 0 0 0
117118 1 1 0 0 0
118119 1 0 0 0 0
M END
> <DATABASE_ID>
NP0341875
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](C)O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C75H130O44/c1-10-11-20-35(21-18-16-14-12-13-15-17-19-22-41(80)101-9)108-74-64(54(93)47(86)40(113-74)27-102-68-55(94)49(88)42(81)32(6)105-68)118-75-65(61(48(87)39(26-79)112-75)115-69-56(95)50(89)44(83)36(23-76)109-69)119-72-59(98)62(116-70-57(96)51(90)45(84)37(24-77)110-70)60(34(8)107-72)114-67(100)28(2)30(4)103-66(99)29(3)31(5)104-73-63(53(92)43(82)33(7)106-73)117-71-58(97)52(91)46(85)38(25-78)111-71/h28-40,42-65,68-79,81-98H,10-27H2,1-9H3/t28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,60+,61+,62+,63-,64-,65-,68-,69+,70+,71+,72+,73-,74-,75+/m1/s1
> <INCHI_KEY>
KEBABJSGLJZQRN-ILDQNRPTSA-N
> <FORMULA>
C75H130O44
> <MOLECULAR_WEIGHT>
1735.821
> <EXACT_MASS>
1734.793497466
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
175.85609593909237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2R,3R)-3-{[(2R,3R)-3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylbutanoyl]oxy}-2-methylbutanoyl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate
> <JCHEM_LOGP>
-4.369294151333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.993217371441217
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61135019700236
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842890508
> <JCHEM_POLAR_SURFACE_AREA>
671.6400000000004
> <JCHEM_REFRACTIVITY>
387.29029999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
methyl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2R,3R)-3-{[(2R,3R)-3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylbutanoyl]oxy}-2-methylbutanoyl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0341875 (Controlin II)HEADER PROTEIN 11-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-JAN-23 0 HETATM 1 O UNK 0 27.687 -5.864 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 27.890 -7.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 26.670 -8.330 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 25.246 -7.742 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 25.043 -6.216 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 26.263 -5.277 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 27.760 -4.915 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 26.060 -3.750 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 27.280 -2.811 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 24.636 -3.163 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 24.433 -1.636 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 23.416 -4.102 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 21.992 -3.515 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 21.789 -1.989 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 23.619 -5.629 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 26.874 -9.856 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 25.653 -10.795 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 24.230 -10.208 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 23.009 -11.148 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 23.213 -12.674 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 21.586 -10.561 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 20.365 -11.500 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 18.942 -10.913 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.721 -11.852 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 17.925 -13.379 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 16.298 -11.265 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 15.077 -12.205 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 16.094 -9.739 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 14.670 -9.152 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 17.314 -8.799 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 17.111 -7.273 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 15.687 -6.686 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 18.738 -9.386 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 21.382 -9.034 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 19.958 -8.447 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 19.755 -6.920 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.331 -6.333 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.792 -6.376 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 18.128 -4.807 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 16.704 -4.220 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 16.501 -2.693 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 15.077 -2.106 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 13.857 -3.046 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 14.874 -0.580 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 13.450 0.008 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 13.247 1.534 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 11.823 2.121 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 10.603 1.182 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 9.179 1.769 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 7.959 0.829 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 8.162 -0.697 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 6.535 1.417 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 5.315 0.477 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 6.332 2.943 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 4.908 3.530 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 7.552 3.883 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 7.349 5.409 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 8.569 6.348 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 8.976 3.295 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 11.620 3.648 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 10.196 4.235 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 12.840 4.587 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 12.637 6.114 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 14.264 4.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 15.484 4.939 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 14.467 2.473 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 16.094 0.360 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 17.721 -1.754 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 19.348 -3.867 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 20.975 -5.981 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 22.602 -8.095 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 22.399 -6.568 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 24.026 -8.682 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 28.297 -10.443 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 28.501 -11.970 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 29.924 -12.557 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 31.145 -11.617 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 30.941 -10.091 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 32.568 -12.205 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 33.789 -11.265 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 32.772 -13.731 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 34.195 -14.318 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 35.416 -13.379 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 36.839 -13.966 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 38.060 -13.027 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 37.856 -11.500 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 39.483 -13.614 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 40.704 -12.674 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 39.687 -15.140 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 41.110 -15.727 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 38.466 -16.080 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 38.670 -17.606 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 37.043 -15.492 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 31.551 -14.670 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 30.128 -14.083 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 28.907 -15.023 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 29.111 -16.549 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 27.890 -17.489 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 26.467 -16.902 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 25.246 -17.841 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 23.823 -17.254 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 22.602 -18.193 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 21.179 -17.606 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 19.958 -18.545 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 18.535 -17.958 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 17.314 -18.898 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 15.891 -18.311 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 13.247 -18.663 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 12.026 -19.602 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 14.874 -20.777 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 30.534 -17.136 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 30.738 -18.663 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 32.162 -19.250 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 32.365 -20.777 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 29.518 -9.504 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 29.314 -7.977 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 30.534 -7.038 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 30.331 -5.511 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 117 CONECT 3 2 4 16 CONECT 4 3 5 CONECT 5 4 6 15 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 5 CONECT 16 3 17 74 CONECT 17 16 18 CONECT 18 17 19 73 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 34 CONECT 22 21 23 CONECT 23 22 24 33 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 33 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 23 CONECT 34 21 35 71 CONECT 35 34 36 CONECT 36 35 37 70 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 69 CONECT 40 39 41 CONECT 41 40 42 68 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 67 CONECT 45 44 46 CONECT 46 45 47 66 CONECT 47 46 48 60 CONECT 48 47 49 CONECT 49 48 50 59 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 57 59 CONECT 57 56 58 CONECT 58 57 CONECT 59 56 49 CONECT 60 47 61 62 CONECT 61 60 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 46 CONECT 67 44 CONECT 68 41 CONECT 69 39 CONECT 70 36 CONECT 71 34 72 73 CONECT 72 71 CONECT 73 71 18 CONECT 74 16 75 116 CONECT 75 74 76 CONECT 76 75 77 95 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 81 CONECT 80 79 CONECT 81 79 82 94 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 93 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 89 CONECT 88 87 CONECT 89 87 90 91 CONECT 90 89 CONECT 91 89 92 93 CONECT 92 91 CONECT 93 91 84 CONECT 94 81 95 CONECT 95 94 76 96 CONECT 96 95 97 CONECT 97 96 98 112 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 111 CONECT 109 108 110 CONECT 110 109 CONECT 111 108 CONECT 112 97 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 CONECT 116 74 117 CONECT 117 116 2 118 CONECT 118 117 119 CONECT 119 118 MASTER 0 0 0 0 0 0 0 0 119 0 252 0 END SMILES for NP0341875 (Controlin II)CCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](C)O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O INCHI for NP0341875 (Controlin II)InChI=1S/C75H130O44/c1-10-11-20-35(21-18-16-14-12-13-15-17-19-22-41(80)101-9)108-74-64(54(93)47(86)40(113-74)27-102-68-55(94)49(88)42(81)32(6)105-68)118-75-65(61(48(87)39(26-79)112-75)115-69-56(95)50(89)44(83)36(23-76)109-69)119-72-59(98)62(116-70-57(96)51(90)45(84)37(24-77)110-70)60(34(8)107-72)114-67(100)28(2)30(4)103-66(99)29(3)31(5)104-73-63(53(92)43(82)33(7)106-73)117-71-58(97)52(91)46(85)38(25-78)111-71/h28-40,42-65,68-79,81-98H,10-27H2,1-9H3/t28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,60+,61+,62+,63-,64-,65-,68-,69+,70+,71+,72+,73-,74-,75+/m1/s1 3D Structure for NP0341875 (Controlin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H130O44 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1735.8210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1734.79350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2R,3R)-3-{[(2R,3R)-3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylbutanoyl]oxy}-2-methylbutanoyl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2R,3R)-3-{[(2R,3R)-3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylbutanoyl]oxy}-2-methylbutanoyl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](C)O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H130O44/c1-10-11-20-35(21-18-16-14-12-13-15-17-19-22-41(80)101-9)108-74-64(54(93)47(86)40(113-74)27-102-68-55(94)49(88)42(81)32(6)105-68)118-75-65(61(48(87)39(26-79)112-75)115-69-56(95)50(89)44(83)36(23-76)109-69)119-72-59(98)62(116-70-57(96)51(90)45(84)37(24-77)110-70)60(34(8)107-72)114-67(100)28(2)30(4)103-66(99)29(3)31(5)104-73-63(53(92)43(82)33(7)106-73)117-71-58(97)52(91)46(85)38(25-78)111-71/h28-40,42-65,68-79,81-98H,10-27H2,1-9H3/t28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,60+,61+,62+,63-,64-,65-,68-,69+,70+,71+,72+,73-,74-,75+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEBABJSGLJZQRN-ILDQNRPTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
