Showing NP-Card for Didemnin X (NP0010711)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:08:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010711 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Didemnin X | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Didemnin X is found in Tistrella mobilis and Trididemnum solidum. Didemnin X was first documented in 2012 (PMID: 22458477). Based on a literature review very few articles have been published on (4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17R,20S,25aS)-10-[(2S)-butan-2-yl]-8,11,18-trihydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,13,16,21-pentaoxo-15-(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,15H,16H,17H,20H,21H,23H,24H,25H,25aH-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-{[(2S)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-oxopentanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010711 (Didemnin X)
Mrv1652307012121343D
248251 0 0 0 0 999 V2000
-9.0745 0.1724 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0010711 (Didemnin X)
RDKit 3D
248251 0 0 0 0 0 0 0 0999 V2000
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8.1627 2.3605 4.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9796 1.3372 3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9509 3.1174 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5752 1.2898 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2492 2.6561 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6998 1.0003 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8589 -1.8203 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2822 -0.9543 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7753 1.0634 -3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8206 1.7673 -2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 0.2298 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7553 -3.1390 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3248 -3.8364 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
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118247 1 0
118248 1 0
M END
3D SDF for NP0010711 (Didemnin X)
Mrv1652307012121343D
248251 0 0 0 0 999 V2000
-9.0745 0.1724 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9022 -1.0123 1.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2484 -0.7634 -0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4229 0.2757 -1.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9252 0.4721 -2.5409 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0259 1.5048 -3.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5055 1.8940 -4.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3676 2.8446 -5.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7431 3.2894 -6.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0494 3.7501 -4.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8688 4.7134 -4.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 4.6649 -5.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 5.4278 -3.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 6.3123 -2.5798 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1755 7.5516 -3.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2725 7.2437 -4.3494 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1202 6.4238 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 5.5113 -4.8429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 6.5272 -2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3050 6.5337 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4689 6.9382 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 6.2245 -0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 6.2493 1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2186 5.6536 1.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.4936 -3.8230 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6073 -5.2748 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0901 -3.6993 2.9478 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1295 -2.6808 3.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 -2.0226 3.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -2.2271 4.9828 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -1.2472 5.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6427 -0.1386 6.0295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5495 0.8948 6.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -0.6023 7.4405 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7929 -1.2626 8.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -0.6975 3.8093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3583 0.0701 4.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 0.2213 3.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9885 1.0410 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 0.8653 2.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 1.8740 1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 1.7832 -0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1106 2.2232 -1.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6508 3.6246 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 1.9263 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4094 2.6343 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2927 3.0921 0.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3725 4.0071 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 2.0232 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4057 2.0981 2.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 0.9886 1.4044 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8469 0.9554 0.5497 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1806 0.9371 1.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5095 2.0549 2.1609 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5958 2.2457 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8949 1.7261 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8806 -0.3222 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3361 -1.3675 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4605 -0.4790 -1.5945 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 -0.8886 -2.8138 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8117 0.2824 -3.7127 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5672 0.8966 -3.1131 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1383 -0.2292 -2.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4618 -1.2954 -2.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8917 -1.4334 -4.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 -2.2073 -2.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 -2.1552 -3.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 -3.2109 -1.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4324 -4.2243 -1.4106 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6305 -4.9164 -2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 -4.6029 -3.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9808 -5.1479 -4.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 -6.0629 -5.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9727 -6.3647 -4.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -5.7967 -3.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2163 -3.5028 1.8776 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.0697 2.3920 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5277 -0.7728 9.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 -1.4347 3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -0.4331 4.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 0.9815 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 -0.3404 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 0.7633 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2288 1.5582 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 3.9363 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 4.3208 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 3.7012 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 2.9195 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 1.4678 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 1.3336 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 3.7894 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3339 3.9207 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 3.7594 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 5.0891 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4903 0.0489 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 1.8385 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2516 -0.0116 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0078 0.7619 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6922 2.9895 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1627 2.3605 4.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9796 1.3372 3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9509 3.1174 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5752 1.2898 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2492 2.6561 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6998 1.0003 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8589 -1.8203 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2822 -0.9543 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6444 -0.0861 -4.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 0.9848 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 1.0634 -3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8206 1.7673 -2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 0.2298 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 -1.8618 -4.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 -3.1390 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 -1.4241 -3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 -3.8362 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3904 -3.7906 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 -5.0743 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4755 -3.9412 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8399 -4.9157 -5.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 -7.0364 -8.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2910 -8.4173 -7.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 -7.7076 -6.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -7.0716 -4.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 -6.1156 -2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 -4.5645 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9127 -2.2241 2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3248 -3.8364 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6406 -3.7338 3.5546 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
6 7 1 0 0 0 0
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8 10 1 0 0 0 0
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11 13 1 0 0 0 0
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65 66 1 0 0 0 0
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85 86 2 0 0 0 0
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100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
109112 1 0 0 0 0
112113 2 0 0 0 0
104114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
49 45 1 0 0 0 0
117 62 1 0 0 0 0
99 95 1 0 0 0 0
113106 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
2122 1 0 0 0 0
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5128 1 0 0 0 0
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6130 1 0 0 0 0
6131 1 0 0 0 0
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15141 1 0 0 0 0
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25150 1 0 0 0 0
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27152 1 0 0 0 0
27153 1 0 0 0 0
31154 1 0 0 0 0
32155 1 6 0 0 0
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34158 1 0 0 0 0
34159 1 0 0 0 0
37160 1 0 0 0 0
41161 1 6 0 0 0
42162 1 0 0 0 0
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42164 1 0 0 0 0
46165 1 0 0 0 0
46166 1 0 0 0 0
47167 1 0 0 0 0
47168 1 0 0 0 0
48169 1 0 0 0 0
48170 1 0 0 0 0
49171 1 1 0 0 0
53172 1 0 0 0 0
53173 1 0 0 0 0
53174 1 0 0 0 0
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56178 1 1 0 0 0
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61185 1 0 0 0 0
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103232 1 0 0 0 0
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103234 1 0 0 0 0
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105237 1 0 0 0 0
107238 1 0 0 0 0
108239 1 0 0 0 0
111240 1 0 0 0 0
111241 1 0 0 0 0
111242 1 0 0 0 0
112243 1 0 0 0 0
113244 1 0 0 0 0
117245 1 6 0 0 0
118246 1 0 0 0 0
118247 1 0 0 0 0
118248 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010711
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)O[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=O)[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H130N12O24/c1-16-18-19-20-21-24-52(95)42-65(99)85-54(31-34-63(83)97)73(105)86-55(32-35-64(84)98)74(106)87-56(33-36-66(100)101)81(113)117-50(12)77(109)93-37-22-25-58(93)79(111)91(13)60(40-45(5)6)75(107)90-69-49(11)116-82(114)61(41-51-27-29-53(115-15)30-28-51)92(14)80(112)59-26-23-38-94(59)78(110)57(39-44(3)4)88-72(104)48(10)70(103)71(46(7)8)118-67(102)43-62(96)68(47(9)17-2)89-76(69)108/h27-30,44-50,52,54-62,68-69,71,95-96H,16-26,31-43H2,1-15H3,(H2,83,97)(H2,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,104)(H,89,108)(H,90,107)(H,100,101)/t47-,48-,49-,50-,52+,54-,55-,56-,57-,58-,59-,60+,61-,62-,68-,69-,71-/m0/s1
> <INCHI_KEY>
BUHGEDVBBOQECR-HGESRAKOSA-N
> <FORMULA>
C82H130N12O24
> <MOLECULAR_WEIGHT>
1668.002
> <EXACT_MASS>
1666.932093114
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
248
> <JCHEM_AVERAGE_POLARIZABILITY>
176.8309681788741
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(3R)-3-hydroxydecanamido]butanamido]butanamido]-5-oxopentanoic acid
> <JCHEM_LOGP>
2.1776984336666643
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.834065962250293
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877223502112078
> <JCHEM_POLAR_SURFACE_AREA>
524.9799999999999
> <JCHEM_REFRACTIVITY>
424.39789999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-15-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-tetradecahydro-3H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(3R)-3-hydroxydecanamido]butanamido]butanamido]-5-oxopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010711 (Didemnin X)
RDKit 3D
248251 0 0 0 0 0 0 0 0999 V2000
-9.0745 0.1724 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9022 -1.0123 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2484 -0.7634 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4229 0.2757 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9252 0.4721 -2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0259 1.5048 -3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5055 1.8940 -4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3676 2.8446 -5.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7431 3.2894 -6.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0494 3.7501 -4.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8688 4.7134 -4.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 4.6649 -5.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 5.4278 -3.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 6.3123 -2.5798 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1755 7.5516 -3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2725 7.2437 -4.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1202 6.4238 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 5.5113 -4.8429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 6.5272 -2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3050 6.5337 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4689 6.9382 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 6.2245 -0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 6.2493 1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2186 5.6536 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6515 5.7381 2.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 7.0889 3.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5735 7.2333 4.7444 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3880 8.1586 3.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7720 5.4379 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 6.1670 2.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 4.0696 1.9132 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 2.9304 2.2912 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4780 2.9532 3.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 3.9005 3.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 4.1452 5.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 3.6435 6.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 4.9759 5.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 1.6337 1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0445 1.6300 1.9473 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 0.4957 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7703 -0.7351 1.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4502 -0.8134 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0816 -1.8889 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 -1.5985 2.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4184 -3.2625 1.5782 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4936 -3.8230 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 -4.7918 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 -5.3500 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8379 -4.3000 2.3353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6136 -4.9833 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 -5.7430 3.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 -5.0358 0.9350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -4.2889 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 -5.7701 1.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3043 -7.2212 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 -8.0451 0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6906 -7.7464 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 -8.3289 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -5.2748 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -6.1628 2.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 -3.9660 2.2423 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0901 -3.6993 2.9478 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1295 -2.6808 3.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 -2.0226 3.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -2.2271 4.9828 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -1.2472 5.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6427 -0.1386 6.0295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5495 0.8948 6.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -0.6023 7.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 -1.2626 8.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -0.6975 3.8093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3583 0.0701 4.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 0.2213 3.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 1.0410 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 0.8653 2.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 1.8740 1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 1.7832 -0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010711 (Didemnin X)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -9.075 0.172 1.917 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.902 -1.012 1.024 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.248 -0.763 -0.406 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.423 0.276 -1.099 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.925 0.472 -2.541 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.026 1.505 -3.233 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.505 1.894 -4.605 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.368 2.845 -5.150 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.743 3.289 -6.392 0.00 0.00 O+0 HETATM 10 C UNK 0 -7.049 3.750 -4.092 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.869 4.713 -4.354 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.375 4.665 -5.500 0.00 0.00 O+0 HETATM 13 N UNK 0 -5.560 5.428 -3.248 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.726 6.312 -2.580 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.176 7.552 -3.178 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.272 7.244 -4.349 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.120 6.424 -3.951 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.514 5.511 -4.843 0.00 0.00 N+0 HETATM 19 O UNK 0 -1.638 6.527 -2.782 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.305 6.534 -1.182 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.469 6.938 -1.121 0.00 0.00 O+0 HETATM 22 N UNK 0 -4.497 6.224 -0.123 0.00 0.00 N+0 HETATM 23 C UNK 0 -4.913 6.249 1.287 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.219 5.654 1.565 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.652 5.738 2.999 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.838 7.089 3.539 0.00 0.00 C+0 HETATM 27 N UNK 0 -7.574 7.233 4.744 0.00 0.00 N+0 HETATM 28 O UNK 0 -6.388 8.159 3.012 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.772 5.438 1.967 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.904 6.167 2.432 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.904 4.070 1.913 0.00 0.00 N+0 HETATM 32 C UNK 0 -3.149 2.930 2.291 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.478 2.953 3.642 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.348 3.901 3.688 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.760 4.145 5.016 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.208 3.644 6.050 0.00 0.00 O+0 HETATM 37 O UNK 0 0.346 4.976 5.080 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.745 1.634 1.887 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.045 1.630 1.947 0.00 0.00 O+0 HETATM 40 O UNK 0 -3.162 0.496 1.474 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.770 -0.735 1.076 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.450 -0.813 -0.444 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.082 -1.889 1.665 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.042 -1.599 2.353 0.00 0.00 O+0 HETATM 45 N UNK 0 -3.418 -3.263 1.578 0.00 0.00 N+0 HETATM 46 C UNK 0 -4.494 -3.823 0.799 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.166 -4.792 1.773 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.978 -5.350 2.496 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.838 -4.300 2.335 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.614 -4.983 2.042 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.239 -5.743 3.080 0.00 0.00 O+0 HETATM 52 N UNK 0 -0.735 -5.036 0.935 0.00 0.00 N+0 HETATM 53 C UNK 0 -1.075 -4.289 -0.253 0.00 0.00 C+0 HETATM 54 C UNK 0 0.479 -5.770 1.005 0.00 0.00 C+0 HETATM 55 C UNK 0 0.304 -7.221 1.180 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.307 -8.045 0.127 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.691 -7.746 -0.348 0.00 0.00 C+0 HETATM 58 C UNK 0 0.649 -8.329 -1.025 0.00 0.00 C+0 HETATM 59 C UNK 0 1.607 -5.275 1.778 0.00 0.00 C+0 HETATM 60 O UNK 0 2.494 -6.163 2.072 0.00 0.00 O+0 HETATM 61 N UNK 0 1.882 -3.966 2.242 0.00 0.00 N+0 HETATM 62 C UNK 0 3.090 -3.699 2.948 0.00 0.00 C+0 HETATM 63 C UNK 0 3.130 -2.681 3.985 0.00 0.00 C+0 HETATM 64 O UNK 0 4.275 -2.023 3.948 0.00 0.00 O+0 HETATM 65 N UNK 0 2.309 -2.227 4.983 0.00 0.00 N+0 HETATM 66 C UNK 0 1.244 -1.247 5.092 0.00 0.00 C+0 HETATM 67 C UNK 0 1.643 -0.139 6.029 0.00 0.00 C+0 HETATM 68 C UNK 0 0.550 0.895 6.183 0.00 0.00 C+0 HETATM 69 C UNK 0 1.943 -0.602 7.441 0.00 0.00 C+0 HETATM 70 C UNK 0 0.793 -1.263 8.120 0.00 0.00 C+0 HETATM 71 C UNK 0 0.761 -0.698 3.809 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.358 0.070 4.115 0.00 0.00 O+0 HETATM 73 C UNK 0 1.724 0.221 3.075 0.00 0.00 C+0 HETATM 74 C UNK 0 0.989 1.041 2.078 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.260 0.865 2.100 0.00 0.00 O+0 HETATM 76 O UNK 0 1.653 1.874 1.258 0.00 0.00 O+0 HETATM 77 C UNK 0 2.199 1.783 -0.009 0.00 0.00 C+0 HETATM 78 C UNK 0 1.111 2.223 -1.013 0.00 0.00 C+0 HETATM 79 C UNK 0 0.651 3.625 -0.767 0.00 0.00 C+0 HETATM 80 C UNK 0 1.471 1.926 -2.427 0.00 0.00 C+0 HETATM 81 C UNK 0 3.409 2.634 -0.236 0.00 0.00 C+0 HETATM 82 O UNK 0 3.632 2.939 -1.394 0.00 0.00 O+0 HETATM 83 C UNK 0 4.293 3.092 0.848 0.00 0.00 C+0 HETATM 84 C UNK 0 5.372 4.007 0.312 0.00 0.00 C+0 HETATM 85 C UNK 0 4.832 2.023 1.716 0.00 0.00 C+0 HETATM 86 O UNK 0 4.406 2.098 2.942 0.00 0.00 O+0 HETATM 87 N UNK 0 5.699 0.989 1.404 0.00 0.00 N+0 HETATM 88 C UNK 0 6.847 0.955 0.550 0.00 0.00 C+0 HETATM 89 C UNK 0 8.181 0.937 1.264 0.00 0.00 C+0 HETATM 90 C UNK 0 8.509 2.055 2.161 0.00 0.00 C+0 HETATM 91 C UNK 0 7.596 2.246 3.317 0.00 0.00 C+0 HETATM 92 C UNK 0 9.895 1.726 2.766 0.00 0.00 C+0 HETATM 93 C UNK 0 6.881 -0.322 -0.257 0.00 0.00 C+0 HETATM 94 O UNK 0 7.336 -1.367 0.299 0.00 0.00 O+0 HETATM 95 N UNK 0 6.460 -0.479 -1.595 0.00 0.00 N+0 HETATM 96 C UNK 0 7.202 -0.889 -2.814 0.00 0.00 C+0 HETATM 97 C UNK 0 6.812 0.282 -3.713 0.00 0.00 C+0 HETATM 98 C UNK 0 5.567 0.897 -3.113 0.00 0.00 C+0 HETATM 99 C UNK 0 5.138 -0.229 -2.117 0.00 0.00 C+0 HETATM 100 C UNK 0 4.462 -1.295 -2.849 0.00 0.00 C+0 HETATM 101 O UNK 0 4.892 -1.433 -4.083 0.00 0.00 O+0 HETATM 102 N UNK 0 3.460 -2.207 -2.533 0.00 0.00 N+0 HETATM 103 C UNK 0 2.232 -2.155 -3.428 0.00 0.00 C+0 HETATM 104 C UNK 0 3.350 -3.211 -1.512 0.00 0.00 C+0 HETATM 105 C UNK 0 4.432 -4.224 -1.411 0.00 0.00 C+0 HETATM 106 C UNK 0 4.630 -4.916 -2.694 0.00 0.00 C+0 HETATM 107 C UNK 0 5.744 -4.603 -3.414 0.00 0.00 C+0 HETATM 108 C UNK 0 5.981 -5.148 -4.648 0.00 0.00 C+0 HETATM 109 C UNK 0 5.077 -6.063 -5.222 0.00 0.00 C+0 HETATM 110 O UNK 0 5.380 -6.566 -6.460 0.00 0.00 O+0 HETATM 111 C UNK 0 4.684 -7.460 -7.245 0.00 0.00 C+0 HETATM 112 C UNK 0 3.973 -6.365 -4.490 0.00 0.00 C+0 HETATM 113 C UNK 0 3.737 -5.797 -3.220 0.00 0.00 C+0 HETATM 114 C UNK 0 3.104 -2.542 -0.164 0.00 0.00 C+0 HETATM 115 O UNK 0 1.990 -1.911 -0.199 0.00 0.00 O+0 HETATM 116 O UNK 0 3.899 -2.585 0.910 0.00 0.00 O+0 HETATM 117 C UNK 0 4.216 -3.503 1.878 0.00 0.00 C+0 HETATM 118 C UNK 0 5.531 -3.276 2.552 0.00 0.00 C+0 HETATM 119 H UNK 0 -10.155 0.428 2.027 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.702 -0.074 2.938 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.525 1.024 1.517 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.901 -1.490 1.157 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.629 -1.794 1.398 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.323 -0.489 -0.464 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.099 -1.741 -0.959 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.537 1.283 -0.589 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.353 0.089 -1.149 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.747 -0.515 -3.038 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.978 0.711 -2.581 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.070 2.392 -2.534 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.988 1.138 -3.282 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.575 1.074 -5.307 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.407 2.514 -4.615 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.516 2.119 -5.343 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.949 3.490 -6.924 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.901 4.309 -3.704 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.602 3.119 -3.237 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.444 5.166 -2.431 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.732 5.687 -2.442 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.941 8.327 -3.418 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.510 8.086 -2.428 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.770 6.843 -5.217 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.857 8.260 -4.691 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.029 4.644 -4.506 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.513 5.640 -5.868 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.504 5.934 -0.314 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.919 7.274 1.590 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.055 6.187 0.995 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.334 4.618 1.250 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.920 5.229 3.683 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.591 5.169 3.127 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.348 6.588 5.036 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.355 8.022 5.390 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.823 3.728 1.370 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.215 3.025 1.550 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.259 3.254 4.437 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.181 1.949 3.973 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.450 3.288 3.170 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.398 4.745 3.080 0.00 0.00 H+0 HETATM 160 H UNK 0 0.495 5.779 4.476 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.858 -0.728 1.173 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.611 -1.479 -0.651 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.328 -1.231 -0.961 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.255 0.174 -0.867 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.290 -3.083 0.552 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.215 -4.381 -0.087 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.736 -5.531 1.180 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.815 -4.261 2.491 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.671 -6.294 1.972 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.153 -5.617 3.531 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.737 -3.941 3.436 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.299 -4.428 -1.064 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.118 -3.216 -0.091 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.014 -4.714 -0.685 0.00 0.00 H+0 HETATM 175 H UNK 0 0.910 -5.612 -0.102 0.00 0.00 H+0 HETATM 176 H UNK 0 1.339 -7.700 1.377 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.223 -7.494 2.146 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.409 -9.096 0.607 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.142 -8.690 -0.824 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.405 -7.498 0.437 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.702 -7.032 -1.212 0.00 0.00 H+0 HETATM 182 H UNK 0 0.350 -9.294 -1.470 0.00 0.00 H+0 HETATM 183 H UNK 0 0.671 -7.572 -1.801 0.00 0.00 H+0 HETATM 184 H UNK 0 1.680 -8.535 -0.607 0.00 0.00 H+0 HETATM 185 H UNK 0 1.190 -3.244 2.050 0.00 0.00 H+0 HETATM 186 H UNK 0 3.439 -4.713 3.359 0.00 0.00 H+0 HETATM 187 H UNK 0 2.456 -2.642 5.981 0.00 0.00 H+0 HETATM 188 H UNK 0 0.379 -1.767 5.552 0.00 0.00 H+0 HETATM 189 H UNK 0 2.608 0.347 5.697 0.00 0.00 H+0 HETATM 190 H UNK 0 0.505 1.632 5.392 0.00 0.00 H+0 HETATM 191 H UNK 0 0.763 1.523 7.120 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.387 0.383 6.457 0.00 0.00 H+0 HETATM 193 H UNK 0 2.116 0.372 8.002 0.00 0.00 H+0 HETATM 194 H UNK 0 2.910 -1.124 7.511 0.00 0.00 H+0 HETATM 195 H UNK 0 1.071 -2.314 8.432 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.152 -1.285 7.558 0.00 0.00 H+0 HETATM 197 H UNK 0 0.528 -0.773 9.095 0.00 0.00 H+0 HETATM 198 H UNK 0 0.457 -1.435 3.084 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.095 -0.433 4.482 0.00 0.00 H+0 HETATM 200 H UNK 0 2.136 0.982 3.803 0.00 0.00 H+0 HETATM 201 H UNK 0 2.526 -0.340 2.554 0.00 0.00 H+0 HETATM 202 H UNK 0 2.451 0.763 -0.329 0.00 0.00 H+0 HETATM 203 H UNK 0 0.229 1.558 -0.769 0.00 0.00 H+0 HETATM 204 H UNK 0 1.038 3.936 0.233 0.00 0.00 H+0 HETATM 205 H UNK 0 0.979 4.321 -1.582 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.464 3.701 -0.699 0.00 0.00 H+0 HETATM 207 H UNK 0 1.611 2.920 -2.952 0.00 0.00 H+0 HETATM 208 H UNK 0 0.604 1.468 -2.997 0.00 0.00 H+0 HETATM 209 H UNK 0 2.392 1.334 -2.573 0.00 0.00 H+0 HETATM 210 H UNK 0 3.623 3.789 1.447 0.00 0.00 H+0 HETATM 211 H UNK 0 6.334 3.921 0.839 0.00 0.00 H+0 HETATM 212 H UNK 0 5.528 3.759 -0.749 0.00 0.00 H+0 HETATM 213 H UNK 0 5.056 5.089 0.412 0.00 0.00 H+0 HETATM 214 H UNK 0 5.490 0.049 1.877 0.00 0.00 H+0 HETATM 215 H UNK 0 6.848 1.839 -0.081 0.00 0.00 H+0 HETATM 216 H UNK 0 8.252 -0.012 1.893 0.00 0.00 H+0 HETATM 217 H UNK 0 9.008 0.762 0.508 0.00 0.00 H+0 HETATM 218 H UNK 0 8.692 2.990 1.583 0.00 0.00 H+0 HETATM 219 H UNK 0 8.163 2.361 4.295 0.00 0.00 H+0 HETATM 220 H UNK 0 6.980 1.337 3.489 0.00 0.00 H+0 HETATM 221 H UNK 0 6.951 3.117 3.272 0.00 0.00 H+0 HETATM 222 H UNK 0 10.575 1.290 2.023 0.00 0.00 H+0 HETATM 223 H UNK 0 10.249 2.656 3.246 0.00 0.00 H+0 HETATM 224 H UNK 0 9.700 1.000 3.612 0.00 0.00 H+0 HETATM 225 H UNK 0 6.859 -1.820 -3.214 0.00 0.00 H+0 HETATM 226 H UNK 0 8.282 -0.954 -2.674 0.00 0.00 H+0 HETATM 227 H UNK 0 6.644 -0.086 -4.757 0.00 0.00 H+0 HETATM 228 H UNK 0 7.651 0.985 -3.659 0.00 0.00 H+0 HETATM 229 H UNK 0 4.775 1.063 -3.873 0.00 0.00 H+0 HETATM 230 H UNK 0 5.821 1.767 -2.520 0.00 0.00 H+0 HETATM 231 H UNK 0 4.519 0.230 -1.322 0.00 0.00 H+0 HETATM 232 H UNK 0 2.531 -1.862 -4.450 0.00 0.00 H+0 HETATM 233 H UNK 0 1.755 -3.139 -3.461 0.00 0.00 H+0 HETATM 234 H UNK 0 1.514 -1.424 -3.029 0.00 0.00 H+0 HETATM 235 H UNK 0 2.407 -3.836 -1.622 0.00 0.00 H+0 HETATM 236 H UNK 0 5.390 -3.791 -1.027 0.00 0.00 H+0 HETATM 237 H UNK 0 4.069 -5.074 -0.737 0.00 0.00 H+0 HETATM 238 H UNK 0 6.476 -3.941 -2.994 0.00 0.00 H+0 HETATM 239 H UNK 0 6.840 -4.916 -5.236 0.00 0.00 H+0 HETATM 240 H UNK 0 4.629 -7.036 -8.280 0.00 0.00 H+0 HETATM 241 H UNK 0 5.291 -8.417 -7.343 0.00 0.00 H+0 HETATM 242 H UNK 0 3.661 -7.708 -6.925 0.00 0.00 H+0 HETATM 243 H UNK 0 3.236 -7.072 -4.912 0.00 0.00 H+0 HETATM 244 H UNK 0 2.837 -6.116 -2.732 0.00 0.00 H+0 HETATM 245 H UNK 0 4.295 -4.564 1.458 0.00 0.00 H+0 HETATM 246 H UNK 0 5.913 -2.224 2.484 0.00 0.00 H+0 HETATM 247 H UNK 0 6.325 -3.836 1.944 0.00 0.00 H+0 HETATM 248 H UNK 0 5.641 -3.734 3.555 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 1 3 122 123 CONECT 3 2 4 124 125 CONECT 4 3 5 126 127 CONECT 5 4 6 128 129 CONECT 6 5 7 130 131 CONECT 7 6 8 132 133 CONECT 8 7 9 10 134 CONECT 9 8 135 CONECT 10 8 11 136 137 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 138 CONECT 14 13 15 20 139 CONECT 15 14 16 140 141 CONECT 16 15 17 142 143 CONECT 17 16 18 19 CONECT 18 17 144 145 CONECT 19 17 CONECT 20 14 21 22 CONECT 21 20 CONECT 22 20 23 146 CONECT 23 22 24 29 147 CONECT 24 23 25 148 149 CONECT 25 24 26 150 151 CONECT 26 25 27 28 CONECT 27 26 152 153 CONECT 28 26 CONECT 29 23 30 31 CONECT 30 29 CONECT 31 29 32 154 CONECT 32 31 33 38 155 CONECT 33 32 34 156 157 CONECT 34 33 35 158 159 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 160 CONECT 38 32 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 43 161 CONECT 42 41 162 163 164 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 49 CONECT 46 45 47 165 166 CONECT 47 46 48 167 168 CONECT 48 47 49 169 170 CONECT 49 48 50 45 171 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 172 173 174 CONECT 54 52 55 59 175 CONECT 55 54 56 176 177 CONECT 56 55 57 58 178 CONECT 57 56 179 180 181 CONECT 58 56 182 183 184 CONECT 59 54 60 61 CONECT 60 59 CONECT 61 59 62 185 CONECT 62 61 63 117 186 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 187 CONECT 66 65 67 71 188 CONECT 67 66 68 69 189 CONECT 68 67 190 191 192 CONECT 69 67 70 193 194 CONECT 70 69 195 196 197 CONECT 71 66 72 73 198 CONECT 72 71 199 CONECT 73 71 74 200 201 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 78 81 202 CONECT 78 77 79 80 203 CONECT 79 78 204 205 206 CONECT 80 78 207 208 209 CONECT 81 77 82 83 CONECT 82 81 CONECT 83 81 84 85 210 CONECT 84 83 211 212 213 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 88 214 CONECT 88 87 89 93 215 CONECT 89 88 90 216 217 CONECT 90 89 91 92 218 CONECT 91 90 219 220 221 CONECT 92 90 222 223 224 CONECT 93 88 94 95 CONECT 94 93 CONECT 95 93 96 99 CONECT 96 95 97 225 226 CONECT 97 96 98 227 228 CONECT 98 97 99 229 230 CONECT 99 98 100 95 231 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 104 CONECT 103 102 232 233 234 CONECT 104 102 105 114 235 CONECT 105 104 106 236 237 CONECT 106 105 107 113 CONECT 107 106 108 238 CONECT 108 107 109 239 CONECT 109 108 110 112 CONECT 110 109 111 CONECT 111 110 240 241 242 CONECT 112 109 113 243 CONECT 113 112 106 244 CONECT 114 104 115 116 CONECT 115 114 CONECT 116 114 117 CONECT 117 116 118 62 245 CONECT 118 117 246 247 248 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 2 CONECT 123 2 CONECT 124 3 CONECT 125 3 CONECT 126 4 CONECT 127 4 CONECT 128 5 CONECT 129 5 CONECT 130 6 CONECT 131 6 CONECT 132 7 CONECT 133 7 CONECT 134 8 CONECT 135 9 CONECT 136 10 CONECT 137 10 CONECT 138 13 CONECT 139 14 CONECT 140 15 CONECT 141 15 CONECT 142 16 CONECT 143 16 CONECT 144 18 CONECT 145 18 CONECT 146 22 CONECT 147 23 CONECT 148 24 CONECT 149 24 CONECT 150 25 CONECT 151 25 CONECT 152 27 CONECT 153 27 CONECT 154 31 CONECT 155 32 CONECT 156 33 CONECT 157 33 CONECT 158 34 CONECT 159 34 CONECT 160 37 CONECT 161 41 CONECT 162 42 CONECT 163 42 CONECT 164 42 CONECT 165 46 CONECT 166 46 CONECT 167 47 CONECT 168 47 CONECT 169 48 CONECT 170 48 CONECT 171 49 CONECT 172 53 CONECT 173 53 CONECT 174 53 CONECT 175 54 CONECT 176 55 CONECT 177 55 CONECT 178 56 CONECT 179 57 CONECT 180 57 CONECT 181 57 CONECT 182 58 CONECT 183 58 CONECT 184 58 CONECT 185 61 CONECT 186 62 CONECT 187 65 CONECT 188 66 CONECT 189 67 CONECT 190 68 CONECT 191 68 CONECT 192 68 CONECT 193 69 CONECT 194 69 CONECT 195 70 CONECT 196 70 CONECT 197 70 CONECT 198 71 CONECT 199 72 CONECT 200 73 CONECT 201 73 CONECT 202 77 CONECT 203 78 CONECT 204 79 CONECT 205 79 CONECT 206 79 CONECT 207 80 CONECT 208 80 CONECT 209 80 CONECT 210 83 CONECT 211 84 CONECT 212 84 CONECT 213 84 CONECT 214 87 CONECT 215 88 CONECT 216 89 CONECT 217 89 CONECT 218 90 CONECT 219 91 CONECT 220 91 CONECT 221 91 CONECT 222 92 CONECT 223 92 CONECT 224 92 CONECT 225 96 CONECT 226 96 CONECT 227 97 CONECT 228 97 CONECT 229 98 CONECT 230 98 CONECT 231 99 CONECT 232 103 CONECT 233 103 CONECT 234 103 CONECT 235 104 CONECT 236 105 CONECT 237 105 CONECT 238 107 CONECT 239 108 CONECT 240 111 CONECT 241 111 CONECT 242 111 CONECT 243 112 CONECT 244 113 CONECT 245 117 CONECT 246 118 CONECT 247 118 CONECT 248 118 MASTER 0 0 0 0 0 0 0 0 248 0 502 0 END SMILES for NP0010711 (Didemnin X)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)O[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=O)[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0010711 (Didemnin X)InChI=1S/C82H130N12O24/c1-16-18-19-20-21-24-52(95)42-65(99)85-54(31-34-63(83)97)73(105)86-55(32-35-64(84)98)74(106)87-56(33-36-66(100)101)81(113)117-50(12)77(109)93-37-22-25-58(93)79(111)91(13)60(40-45(5)6)75(107)90-69-49(11)116-82(114)61(41-51-27-29-53(115-15)30-28-51)92(14)80(112)59-26-23-38-94(59)78(110)57(39-44(3)4)88-72(104)48(10)70(103)71(46(7)8)118-67(102)43-62(96)68(47(9)17-2)89-76(69)108/h27-30,44-50,52,54-62,68-69,71,95-96H,16-26,31-43H2,1-15H3,(H2,83,97)(H2,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,104)(H,89,108)(H,90,107)(H,100,101)/t47-,48-,49-,50-,52+,54-,55-,56-,57-,58-,59-,60+,61-,62-,68-,69-,71-/m0/s1 3D Structure for NP0010711 (Didemnin X) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H130N12O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1668.0020 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1666.93209 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(3R)-3-hydroxydecanamido]butanamido]butanamido]-5-oxopentanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-15-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-tetradecahydro-3H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(3R)-3-hydroxydecanamido]butanamido]butanamido]-5-oxopentanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H]1[C@H](C)OC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@@H](NC1=O)[C@@H](C)CC)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H130N12O24/c1-16-18-19-20-21-24-52(95)42-65(99)85-54(31-34-63(83)97)73(105)86-55(32-35-64(84)98)74(106)87-56(33-36-66(100)101)81(113)117-50(12)77(109)93-37-22-25-58(93)79(111)91(13)60(40-45(5)6)75(107)90-69-49(11)116-82(114)61(41-51-27-29-53(115-15)30-28-51)92(14)80(112)59-26-23-38-94(59)78(110)57(39-44(3)4)88-72(104)48(10)70(103)71(46(7)8)118-67(102)43-62(96)68(47(9)17-2)89-76(69)108/h27-30,44-50,52,54-62,68-69,71,95-96H,16-26,31-43H2,1-15H3,(H2,83,97)(H2,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,104)(H,89,108)(H,90,107)(H,100,101)/t47-,48-,49-,50-,52+,54-,55-,56-,57-,58-,59-,60+,61-,62-,68-,69-,71-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BUHGEDVBBOQECR-HGESRAKOSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA024811 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24720971 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44592545 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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