Showing NP-Card for 23-(9-methyl)decanoic acid demalonylazalomycin F4a ester (NP0011591)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:13:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011591 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 23-(9-methyl)decanoic acid demalonylazalomycin F4a ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 23-(9-methyl)decanoic acid demalonylazalomycin F4a ester is found in Streptomyces sp. 211726. 23-(9-methyl)decanoic acid demalonylazalomycin F4a ester was first documented in 2013 (PMID: 23481678). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011591 (23-(9-methyl)decanoic acid demalonylazalomycin F4a ester)
Mrv1652307012121553D
195196 0 0 0 0 999 V2000
15.6746 -6.7732 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4303 -7.4692 1.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3250 -7.1101 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1398 -7.8414 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2295 -6.0250 -0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0
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9.6611 -1.0558 -1.5739 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1316 0.2622 -1.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7445 0.3298 -0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6724 -0.0538 -1.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7318 0.8323 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 -0.0055 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1941 2.1474 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5443 3.1281 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0011591 (23-(9-methyl)decanoic acid demalonylazalomycin F4a ester)
RDKit 3D
195196 0 0 0 0 0 0 0 0999 V2000
15.6746 -6.7732 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4303 -7.4692 1.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3250 -7.1101 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1398 -7.8414 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2295 -6.0250 -0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6649 -4.7833 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6537 -3.7883 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0776 -2.4581 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6891 -2.6112 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6697 -1.9819 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6611 -1.0558 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1316 0.2622 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7445 0.3298 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -0.0538 -1.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7318 0.8323 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 -0.0055 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8694 1.2238 -0.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.7548 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 1.8547 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7679 2.3517 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 2.1474 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8666 3.0860 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1990 3.8281 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2679 4.4800 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 5.1535 0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7680 6.1715 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 5.9722 -0.6476 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8108 7.3048 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 5.8656 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 7.1189 0.0165 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0603 8.1809 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1133 7.5798 -0.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5169 8.8655 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 7.8782 -0.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8992 8.3841 1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 6.6193 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 6.5203 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3888 6.9099 -0.7160 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4431 7.5234 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 5.7524 -0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5830 5.4083 -2.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 4.5708 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 3.3513 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3516 3.2681 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0760 2.2433 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 1.0508 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8044 -0.0756 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 -1.3689 -0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3334 -1.4924 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1884 -2.4622 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6456 -3.2038 0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5866 -2.5706 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5691 -2.5312 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4158 -3.6023 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5483 -5.0035 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9041 -5.2557 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9131 -6.6956 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1959 -7.0895 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3502 -6.9037 -0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1173 -7.7718 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6502 -7.3349 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 -1.5727 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 -1.7046 -1.2567 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8411 -2.2097 -2.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 -2.6750 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0449 -3.1192 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6228 -3.8466 -1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 -1.9690 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -1.8982 0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2888 -2.0504 -1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.6742 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 -2.4589 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -3.4950 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -3.3232 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2527 -2.2097 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 -1.2280 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6098 -1.8125 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0143 0.9682 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4813 2.3379 0.7905 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0299 2.6742 2.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0924 3.4143 -0.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8045 3.1410 -1.4042 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5557 -6.1684 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4675 -7.5049 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8760 -6.1156 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4054 -7.9892 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9599 -8.2481 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5496 -6.1005 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6075 -4.9362 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2719 -4.4068 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7076 -3.6544 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0781 -4.1834 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2321 -1.7559 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7312 -2.0857 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5417 -3.2854 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6958 -2.2000 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6893 -0.8912 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1148 -1.4610 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3766 1.0879 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7840 0.5670 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7143 -0.2435 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5499 1.3844 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8820 -1.0707 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4823 0.4681 -3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7910 1.8912 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7332 0.6706 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 -0.0025 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 3.0364 3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 1.3510 3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 1.8778 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5443 3.1281 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2457 3.8392 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 4.5178 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 4.4979 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 6.7465 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 5.6481 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 6.8883 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 5.5686 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 7.3504 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 5.5536 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 5.0121 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 6.9005 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 8.4439 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 6.8212 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 8.6716 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 9.3401 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 9.6012 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 8.6127 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 7.9286 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4859 6.5694 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 5.7691 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 5.4768 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 7.1490 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 7.6622 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6576 8.2579 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 6.7371 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 8.0746 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3436 6.1619 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 5.6387 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 4.7446 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 4.4764 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 2.9108 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7844 1.1142 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 -0.2455 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 0.2750 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 -2.1750 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7822 -1.7784 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6564 -3.5628 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5947 -2.5134 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4321 -1.5551 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4624 -3.5030 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2466 -3.4542 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4965 -5.6865 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 -5.2942 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7028 -5.1449 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0972 -4.6286 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8275 -7.3189 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0623 -6.9147 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1332 -8.1335 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3324 -6.4393 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4850 -5.8521 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5413 -7.1649 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1048 -8.0096 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5807 -8.6805 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9124 -6.5944 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4709 -8.2853 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4491 -7.3896 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2996 -2.5240 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -0.6951 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 -0.6826 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 -2.7995 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 -2.3255 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 -3.6022 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 -3.8548 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -4.3930 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 -1.9219 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 -0.9829 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 -0.8167 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3677 -2.9220 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 -1.3892 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 -2.8575 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 -3.0545 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -4.3875 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -4.1194 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3813 -1.9908 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 -0.8533 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4441 -2.4310 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 -1.0202 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -2.5318 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9421 0.3431 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7300 0.5410 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5946 2.3131 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7604 2.6058 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3810 4.3880 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7608 3.3554 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 6
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
48 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 1 0
46 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
76 16 1 0
81 43 1 0
1 83 1 0
1 84 1 0
1 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
8 94 1 0
9 95 1 0
10 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 0
13102 1 0
14103 1 6
15104 1 0
15105 1 0
15106 1 0
16107 1 6
21108 1 0
21109 1 0
21110 1 0
22111 1 0
23112 1 0
24113 1 0
25114 1 1
26115 1 0
26116 1 0
26117 1 0
27118 1 6
28119 1 0
29120 1 0
29121 1 0
30122 1 1
31123 1 0
32124 1 6
33125 1 0
33126 1 0
33127 1 0
34128 1 6
35129 1 0
36130 1 0
36131 1 0
37132 1 0
37133 1 0
38134 1 6
39135 1 0
39136 1 0
39137 1 0
40138 1 1
41139 1 0
42140 1 0
42141 1 0
44142 1 0
46143 1 6
47144 1 0
47145 1 0
48146 1 1
52147 1 0
52148 1 0
53149 1 0
53150 1 0
54151 1 0
54152 1 0
55153 1 0
55154 1 0
56155 1 0
56156 1 0
57157 1 0
57158 1 0
58159 1 0
58160 1 0
59161 1 1
60162 1 0
60163 1 0
60164 1 0
61165 1 0
61166 1 0
61167 1 0
62168 1 0
62169 1 0
63170 1 1
64171 1 0
65172 1 0
65173 1 0
66174 1 1
67175 1 0
68176 1 0
68177 1 0
69178 1 6
70179 1 0
72180 1 0
72181 1 0
72182 1 0
73183 1 0
74184 1 0
75185 1 0
76186 1 1
77187 1 0
77188 1 0
77189 1 0
78190 1 0
78191 1 0
79192 1 1
80193 1 0
81194 1 1
82195 1 0
M END
3D SDF for NP0011591 (23-(9-methyl)decanoic acid demalonylazalomycin F4a ester)
Mrv1652307012121553D
195196 0 0 0 0 999 V2000
15.6746 -6.7732 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4303 -7.4692 1.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3250 -7.1101 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1398 -7.8414 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2295 -6.0250 -0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6649 -4.7833 0.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6537 -3.7883 -0.8300 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0776 -2.4581 -0.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6891 -2.6112 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6697 -1.9819 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6611 -1.0558 -1.5739 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1316 0.2622 -1.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7445 0.3298 -0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6724 -0.0538 -1.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7318 0.8323 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 -0.0055 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8694 1.2238 -0.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.7548 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 1.8547 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7679 2.3517 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 2.1474 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8666 3.0860 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1990 3.8281 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2679 4.4800 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 5.1535 0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7680 6.1715 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 5.9722 -0.6476 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8108 7.3048 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 5.8656 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2157 7.1189 0.0165 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0603 8.1809 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1133 7.5798 -0.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5169 8.8655 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 7.8782 -0.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8992 8.3841 1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 6.6193 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0057 6.5203 -1.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3888 6.9099 -0.7160 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4431 7.5234 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 5.7524 -0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5830 5.4083 -2.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 4.5708 0.0414 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6320 3.3513 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3516 3.2681 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0760 2.2433 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 1.0508 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8044 -0.0756 0.0925 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9855 -1.3689 -0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3334 -1.4924 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1884 -2.4622 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6456 -3.2038 0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5866 -2.5706 -0.9056 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5691 -2.5312 0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.9041 -5.2557 0.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2298 -1.9690 0.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1871 -1.8982 0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2888 -2.0504 -1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.6742 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 -2.4589 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -3.4950 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -3.3232 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2527 -2.2097 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 -1.2280 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6098 -1.8125 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0143 0.9682 0.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4813 2.3379 0.7905 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0299 2.6742 2.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0924 3.4143 -0.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8045 3.1410 -1.4042 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5557 -6.1684 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4675 -7.5049 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8760 -6.1156 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4054 -7.9892 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9599 -8.2481 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5496 -6.1005 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6075 -4.9362 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2719 -4.4068 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7076 -3.6544 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0781 -4.1834 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2321 -1.7559 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7312 -2.0857 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5417 -3.2854 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6958 -2.2000 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6893 -0.8912 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1148 -1.4610 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3766 1.0879 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7840 0.5670 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7143 -0.2435 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5499 1.3844 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8820 -1.0707 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4823 0.4681 -3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7910 1.8912 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7332 0.6706 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 -0.0025 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 3.0364 3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 1.3510 3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 1.8778 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5443 3.1281 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2457 3.8392 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 4.5178 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 4.4979 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 6.7465 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 5.6481 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 6.8883 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 5.5686 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 7.3504 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 5.5536 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 5.0121 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 6.9005 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 8.4439 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 6.8212 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 8.6716 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 9.3401 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 9.6012 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 8.6127 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 7.9286 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4859 6.5694 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 5.7691 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 5.4768 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 7.1490 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 7.6622 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6576 8.2579 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 6.7371 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 8.0746 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3436 6.1619 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 5.6387 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 4.7446 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 4.4764 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 2.9108 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7844 1.1142 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 -0.2455 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 0.2750 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 -2.1750 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7822 -1.7784 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6564 -3.5628 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5947 -2.5134 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4321 -1.5551 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4624 -3.5030 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2466 -3.4542 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4965 -5.6865 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 -5.2942 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7028 -5.1449 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0972 -4.6286 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8275 -7.3189 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0623 -6.9147 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4850 -5.8521 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.1048 -8.0096 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2996 -2.5240 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -0.6951 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3836 -2.7995 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 -2.3255 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4847 -0.8167 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3677 -2.9220 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 -1.3892 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 -2.8575 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 -3.0545 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -4.3875 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -4.1194 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3813 -1.9908 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 -0.8533 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4441 -2.4310 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 -1.0202 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -2.5318 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9421 0.3431 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7300 0.5410 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5946 2.3131 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7604 2.6058 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3810 4.3880 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7608 3.3554 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
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17 18 1 0 0 0 0
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20 21 1 0 0 0 0
20 22 2 0 0 0 0
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27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 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
59 60 1 0 0 0 0
59 61 1 0 0 0 0
48 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
46 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
76 16 1 0 0 0 0
81 43 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 6 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 6 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
22111 1 0 0 0 0
23112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 1 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
27118 1 6 0 0 0
28119 1 0 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 1 0 0 0
31123 1 0 0 0 0
32124 1 6 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
34128 1 6 0 0 0
35129 1 0 0 0 0
36130 1 0 0 0 0
36131 1 0 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
38134 1 6 0 0 0
39135 1 0 0 0 0
39136 1 0 0 0 0
39137 1 0 0 0 0
40138 1 1 0 0 0
41139 1 0 0 0 0
42140 1 0 0 0 0
42141 1 0 0 0 0
44142 1 0 0 0 0
46143 1 6 0 0 0
47144 1 0 0 0 0
47145 1 0 0 0 0
48146 1 1 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 0 0 0 0
53150 1 0 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
55153 1 0 0 0 0
55154 1 0 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
57157 1 0 0 0 0
57158 1 0 0 0 0
58159 1 0 0 0 0
58160 1 0 0 0 0
59161 1 1 0 0 0
60162 1 0 0 0 0
60163 1 0 0 0 0
60164 1 0 0 0 0
61165 1 0 0 0 0
61166 1 0 0 0 0
61167 1 0 0 0 0
62168 1 0 0 0 0
62169 1 0 0 0 0
63170 1 1 0 0 0
64171 1 0 0 0 0
65172 1 0 0 0 0
65173 1 0 0 0 0
66174 1 1 0 0 0
67175 1 0 0 0 0
68176 1 0 0 0 0
68177 1 0 0 0 0
69178 1 6 0 0 0
70179 1 0 0 0 0
72180 1 0 0 0 0
72181 1 0 0 0 0
72182 1 0 0 0 0
73183 1 0 0 0 0
74184 1 0 0 0 0
75185 1 0 0 0 0
76186 1 1 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
78190 1 0 0 0 0
78191 1 0 0 0 0
79192 1 1 0 0 0
80193 1 0 0 0 0
81194 1 1 0 0 0
82195 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011591
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N/C([H])([H])[H])\N([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H113N3O15/c1-41(2)24-18-14-13-16-20-30-59(76)80-51-35-49(68)34-50(69)36-54(71)42(3)26-22-28-46(7)60(45(6)25-19-15-11-12-17-21-33-67-63(65)66-10)81-62(78)47(8)29-23-27-43(4)55(72)39-56(73)48(9)53(70)32-31-44(5)58(75)40-64(79)61(77)57(74)38-52(37-51)82-64/h11-12,22-23,26-29,41,43-46,48-58,60-61,68-75,77,79H,13-21,24-25,30-40H2,1-10H3,(H3,65,66,67)/b12-11-,27-23-,28-22-,42-26-,47-29-/t43-,44+,45+,46-,48-,49-,50-,51+,52+,53-,54+,55-,56-,57-,58+,60+,61+,64-/m1/s1
> <INCHI_KEY>
HLOXOVNVRWJMFB-XMAVNSLJSA-N
> <FORMULA>
C64H113N3O15
> <MOLECULAR_WEIGHT>
1164.614
> <EXACT_MASS>
1163.817169951
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
135.68593438321588
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14R,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S,6Z)-10-[(Z)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 9-methyldecanoate
> <ALOGPS_LOGP>
3.90
> <JCHEM_LOGP>
5.866445286505097
> <ALOGPS_LOGS>
-5.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.12538935894191
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91301233425927
> <JCHEM_PKA_STRONGEST_BASIC>
12.027101382551882
> <JCHEM_POLAR_SURFACE_AREA>
314.53999999999996
> <JCHEM_REFRACTIVITY>
326.36589999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14R,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S,6Z)-10-[(Z)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 9-methyldecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011591 (23-(9-methyl)decanoic acid demalonylazalomycin F4a ester)
RDKit 3D
195196 0 0 0 0 0 0 0 0999 V2000
15.6746 -6.7732 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4303 -7.4692 1.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3250 -7.1101 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1398 -7.8414 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2295 -6.0250 -0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6649 -4.7833 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6537 -3.7883 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0776 -2.4581 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6891 -2.6112 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6697 -1.9819 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6611 -1.0558 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1316 0.2622 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7445 0.3298 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
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82195 1 0
M END
PDB for NP0011591 (23-(9-methyl)decanoic acid demalonylazalomycin F4a ester)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 15.675 -6.773 1.016 0.00 0.00 C+0 HETATM 2 N UNK 0 14.430 -7.469 1.285 0.00 0.00 N+0 HETATM 3 C UNK 0 13.325 -7.110 0.725 0.00 0.00 C+0 HETATM 4 N UNK 0 12.140 -7.841 1.036 0.00 0.00 N+0 HETATM 5 N UNK 0 13.229 -6.025 -0.180 0.00 0.00 N+0 HETATM 6 C UNK 0 12.665 -4.783 0.292 0.00 0.00 C+0 HETATM 7 C UNK 0 12.654 -3.788 -0.830 0.00 0.00 C+0 HETATM 8 C UNK 0 12.078 -2.458 -0.377 0.00 0.00 C+0 HETATM 9 C UNK 0 10.689 -2.611 0.101 0.00 0.00 C+0 HETATM 10 C UNK 0 9.670 -1.982 -0.450 0.00 0.00 C+0 HETATM 11 C UNK 0 9.661 -1.056 -1.574 0.00 0.00 C+0 HETATM 12 C UNK 0 9.132 0.262 -1.130 0.00 0.00 C+0 HETATM 13 C UNK 0 7.745 0.330 -0.629 0.00 0.00 C+0 HETATM 14 C UNK 0 6.672 -0.054 -1.601 0.00 0.00 C+0 HETATM 15 C UNK 0 6.732 0.832 -2.854 0.00 0.00 C+0 HETATM 16 C UNK 0 5.272 -0.006 -1.030 0.00 0.00 C+0 HETATM 17 O UNK 0 4.869 1.224 -0.535 0.00 0.00 O+0 HETATM 18 C UNK 0 4.127 1.755 0.417 0.00 0.00 C+0 HETATM 19 O UNK 0 2.835 1.855 0.495 0.00 0.00 O+0 HETATM 20 C UNK 0 4.768 2.352 1.613 0.00 0.00 C+0 HETATM 21 C UNK 0 4.194 2.147 2.990 0.00 0.00 C+0 HETATM 22 C UNK 0 5.867 3.086 1.539 0.00 0.00 C+0 HETATM 23 C UNK 0 6.199 3.828 0.334 0.00 0.00 C+0 HETATM 24 C UNK 0 5.268 4.480 -0.337 0.00 0.00 C+0 HETATM 25 C UNK 0 4.148 5.154 0.365 0.00 0.00 C+0 HETATM 26 C UNK 0 4.768 6.172 1.322 0.00 0.00 C+0 HETATM 27 C UNK 0 3.355 5.972 -0.648 0.00 0.00 C+0 HETATM 28 O UNK 0 3.811 7.305 -0.698 0.00 0.00 O+0 HETATM 29 C UNK 0 1.879 5.866 -0.469 0.00 0.00 C+0 HETATM 30 C UNK 0 1.216 7.119 0.017 0.00 0.00 C+0 HETATM 31 O UNK 0 2.060 8.181 0.214 0.00 0.00 O+0 HETATM 32 C UNK 0 0.113 7.580 -0.929 0.00 0.00 C+0 HETATM 33 C UNK 0 0.517 8.866 -1.624 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.165 7.878 -0.153 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.899 8.384 1.096 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.000 6.619 -0.025 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.006 6.520 -1.154 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.389 6.910 -0.716 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.443 7.523 0.654 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.375 5.752 -0.788 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.583 5.408 -2.133 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.950 4.571 0.041 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.632 3.351 -0.542 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.352 3.268 -1.890 0.00 0.00 O+0 HETATM 45 O UNK 0 -5.076 2.243 0.095 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.671 1.051 -0.384 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.804 -0.076 0.093 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.986 -1.369 -0.634 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.333 -1.492 -1.025 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.188 -2.462 -0.476 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.646 -3.204 0.398 0.00 0.00 O+0 HETATM 52 C UNK 0 -8.587 -2.571 -0.906 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.569 -2.531 0.229 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.416 -3.602 1.249 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.548 -5.003 0.736 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.904 -5.256 0.100 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.913 -6.696 -0.354 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.196 -7.090 -1.015 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.350 -6.904 -0.071 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.117 -7.772 1.155 0.00 0.00 C+0 HETATM 61 C UNK 0 -14.650 -7.335 -0.733 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.027 -1.573 -1.774 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.624 -1.705 -1.257 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.841 -2.210 -2.318 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.510 -2.675 -0.131 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.045 -3.119 0.039 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.623 -3.847 -1.039 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.230 -1.969 0.459 0.00 0.00 C+0 HETATM 69 C UNK 0 1.187 -1.898 0.010 0.00 0.00 C+0 HETATM 70 O UNK 0 1.289 -2.050 -1.326 0.00 0.00 O+0 HETATM 71 C UNK 0 2.112 -2.674 0.862 0.00 0.00 C+0 HETATM 72 C UNK 0 1.980 -2.459 2.341 0.00 0.00 C+0 HETATM 73 C UNK 0 2.978 -3.495 0.323 0.00 0.00 C+0 HETATM 74 C UNK 0 3.640 -3.323 -0.946 0.00 0.00 C+0 HETATM 75 C UNK 0 4.253 -2.210 -1.311 0.00 0.00 C+0 HETATM 76 C UNK 0 4.778 -1.228 -0.337 0.00 0.00 C+0 HETATM 77 C UNK 0 5.610 -1.813 0.738 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.014 0.968 0.348 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.481 2.338 0.791 0.00 0.00 C+0 HETATM 80 O UNK 0 -7.030 2.674 2.063 0.00 0.00 O+0 HETATM 81 C UNK 0 -7.092 3.414 -0.231 0.00 0.00 C+0 HETATM 82 O UNK 0 -7.805 3.141 -1.404 0.00 0.00 O+0 HETATM 83 H UNK 0 15.556 -6.168 0.087 0.00 0.00 H+0 HETATM 84 H UNK 0 16.468 -7.505 0.809 0.00 0.00 H+0 HETATM 85 H UNK 0 15.876 -6.116 1.885 0.00 0.00 H+0 HETATM 86 H UNK 0 11.405 -7.989 0.305 0.00 0.00 H+0 HETATM 87 H UNK 0 11.960 -8.248 1.982 0.00 0.00 H+0 HETATM 88 H UNK 0 13.550 -6.101 -1.157 0.00 0.00 H+0 HETATM 89 H UNK 0 11.607 -4.936 0.621 0.00 0.00 H+0 HETATM 90 H UNK 0 13.272 -4.407 1.137 0.00 0.00 H+0 HETATM 91 H UNK 0 13.708 -3.654 -1.169 0.00 0.00 H+0 HETATM 92 H UNK 0 12.078 -4.183 -1.684 0.00 0.00 H+0 HETATM 93 H UNK 0 12.232 -1.756 -1.199 0.00 0.00 H+0 HETATM 94 H UNK 0 12.731 -2.086 0.459 0.00 0.00 H+0 HETATM 95 H UNK 0 10.542 -3.285 0.964 0.00 0.00 H+0 HETATM 96 H UNK 0 8.696 -2.200 0.024 0.00 0.00 H+0 HETATM 97 H UNK 0 10.689 -0.891 -1.943 0.00 0.00 H+0 HETATM 98 H UNK 0 9.115 -1.461 -2.467 0.00 0.00 H+0 HETATM 99 H UNK 0 9.377 1.088 -1.869 0.00 0.00 H+0 HETATM 100 H UNK 0 9.784 0.567 -0.251 0.00 0.00 H+0 HETATM 101 H UNK 0 7.714 -0.244 0.318 0.00 0.00 H+0 HETATM 102 H UNK 0 7.550 1.384 -0.342 0.00 0.00 H+0 HETATM 103 H UNK 0 6.882 -1.071 -1.949 0.00 0.00 H+0 HETATM 104 H UNK 0 7.482 0.468 -3.585 0.00 0.00 H+0 HETATM 105 H UNK 0 6.791 1.891 -2.625 0.00 0.00 H+0 HETATM 106 H UNK 0 5.733 0.671 -3.353 0.00 0.00 H+0 HETATM 107 H UNK 0 4.644 -0.003 -2.035 0.00 0.00 H+0 HETATM 108 H UNK 0 4.258 3.036 3.616 0.00 0.00 H+0 HETATM 109 H UNK 0 4.779 1.351 3.499 0.00 0.00 H+0 HETATM 110 H UNK 0 3.120 1.878 2.929 0.00 0.00 H+0 HETATM 111 H UNK 0 6.544 3.128 2.409 0.00 0.00 H+0 HETATM 112 H UNK 0 7.246 3.839 -0.016 0.00 0.00 H+0 HETATM 113 H UNK 0 5.334 4.518 -1.425 0.00 0.00 H+0 HETATM 114 H UNK 0 3.485 4.498 0.924 0.00 0.00 H+0 HETATM 115 H UNK 0 5.513 6.747 0.727 0.00 0.00 H+0 HETATM 116 H UNK 0 5.307 5.648 2.124 0.00 0.00 H+0 HETATM 117 H UNK 0 4.008 6.888 1.686 0.00 0.00 H+0 HETATM 118 H UNK 0 3.591 5.569 -1.677 0.00 0.00 H+0 HETATM 119 H UNK 0 4.623 7.350 -1.228 0.00 0.00 H+0 HETATM 120 H UNK 0 1.351 5.554 -1.414 0.00 0.00 H+0 HETATM 121 H UNK 0 1.692 5.012 0.236 0.00 0.00 H+0 HETATM 122 H UNK 0 0.722 6.901 0.993 0.00 0.00 H+0 HETATM 123 H UNK 0 2.142 8.444 1.160 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.104 6.821 -1.685 0.00 0.00 H+0 HETATM 125 H UNK 0 1.181 8.672 -2.486 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.401 9.340 -2.028 0.00 0.00 H+0 HETATM 127 H UNK 0 0.965 9.601 -0.917 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.803 8.613 -0.697 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.473 7.929 1.756 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.486 6.569 0.957 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.283 5.769 -0.104 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.019 5.477 -1.515 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.634 7.149 -1.981 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.763 7.662 -1.444 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.658 8.258 0.826 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.476 6.737 1.427 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.418 8.075 0.731 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.344 6.162 -0.423 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.783 5.639 -2.689 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.309 4.745 1.097 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.849 4.476 0.057 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.128 2.911 -2.365 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.784 1.114 -1.468 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.091 -0.246 1.172 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.757 0.275 0.138 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.793 -2.175 0.112 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.782 -1.778 -1.656 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.656 -3.563 -1.453 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.595 -2.513 -0.216 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.432 -1.555 0.755 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.462 -3.503 1.785 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.247 -3.454 1.993 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.496 -5.686 1.616 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.762 -5.294 0.036 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.703 -5.145 0.881 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.097 -4.629 -0.771 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.828 -7.319 0.583 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.062 -6.915 -1.036 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.133 -8.133 -1.364 0.00 0.00 H+0 HETATM 160 H UNK 0 -12.332 -6.439 -1.919 0.00 0.00 H+0 HETATM 161 H UNK 0 -13.485 -5.852 0.238 0.00 0.00 H+0 HETATM 162 H UNK 0 -12.541 -7.165 1.884 0.00 0.00 H+0 HETATM 163 H UNK 0 -14.105 -8.010 1.591 0.00 0.00 H+0 HETATM 164 H UNK 0 -12.581 -8.681 0.815 0.00 0.00 H+0 HETATM 165 H UNK 0 -14.912 -6.594 -1.535 0.00 0.00 H+0 HETATM 166 H UNK 0 -14.471 -8.285 -1.262 0.00 0.00 H+0 HETATM 167 H UNK 0 -15.449 -7.390 0.014 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.300 -2.524 -2.275 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.031 -0.695 -2.478 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.272 -0.683 -1.046 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.384 -2.800 -2.868 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.841 -2.325 0.846 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.049 -3.602 -0.439 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.106 -3.855 0.897 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.416 -4.393 -1.345 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.220 -1.922 1.591 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.713 -0.983 0.189 0.00 0.00 H+0 HETATM 178 H UNK 0 1.485 -0.817 0.225 0.00 0.00 H+0 HETATM 179 H UNK 0 1.368 -2.922 -1.721 0.00 0.00 H+0 HETATM 180 H UNK 0 1.912 -1.389 2.589 0.00 0.00 H+0 HETATM 181 H UNK 0 2.895 -2.857 2.816 0.00 0.00 H+0 HETATM 182 H UNK 0 1.132 -3.054 2.764 0.00 0.00 H+0 HETATM 183 H UNK 0 3.191 -4.388 0.905 0.00 0.00 H+0 HETATM 184 H UNK 0 3.686 -4.119 -1.703 0.00 0.00 H+0 HETATM 185 H UNK 0 4.381 -1.991 -2.360 0.00 0.00 H+0 HETATM 186 H UNK 0 3.834 -0.853 0.206 0.00 0.00 H+0 HETATM 187 H UNK 0 6.444 -2.431 0.404 0.00 0.00 H+0 HETATM 188 H UNK 0 5.849 -1.020 1.476 0.00 0.00 H+0 HETATM 189 H UNK 0 4.989 -2.532 1.381 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.942 0.343 1.267 0.00 0.00 H+0 HETATM 191 H UNK 0 -7.730 0.541 -0.356 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.595 2.313 0.826 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.760 2.606 2.749 0.00 0.00 H+0 HETATM 194 H UNK 0 -7.381 4.388 0.210 0.00 0.00 H+0 HETATM 195 H UNK 0 -8.761 3.355 -1.273 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 86 87 CONECT 5 3 6 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 92 CONECT 8 7 9 93 94 CONECT 9 8 10 95 CONECT 10 9 11 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 100 CONECT 13 12 14 101 102 CONECT 14 13 15 16 103 CONECT 15 14 104 105 106 CONECT 16 14 17 76 107 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 108 109 110 CONECT 22 20 23 111 CONECT 23 22 24 112 CONECT 24 23 25 113 CONECT 25 24 26 27 114 CONECT 26 25 115 116 117 CONECT 27 25 28 29 118 CONECT 28 27 119 CONECT 29 27 30 120 121 CONECT 30 29 31 32 122 CONECT 31 30 123 CONECT 32 30 33 34 124 CONECT 33 32 125 126 127 CONECT 34 32 35 36 128 CONECT 35 34 129 CONECT 36 34 37 130 131 CONECT 37 36 38 132 133 CONECT 38 37 39 40 134 CONECT 39 38 135 136 137 CONECT 40 38 41 42 138 CONECT 41 40 139 CONECT 42 40 43 140 141 CONECT 43 42 44 45 81 CONECT 44 43 142 CONECT 45 43 46 CONECT 46 45 47 78 143 CONECT 47 46 48 144 145 CONECT 48 47 49 62 146 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 147 148 CONECT 53 52 54 149 150 CONECT 54 53 55 151 152 CONECT 55 54 56 153 154 CONECT 56 55 57 155 156 CONECT 57 56 58 157 158 CONECT 58 57 59 159 160 CONECT 59 58 60 61 161 CONECT 60 59 162 163 164 CONECT 61 59 165 166 167 CONECT 62 48 63 168 169 CONECT 63 62 64 65 170 CONECT 64 63 171 CONECT 65 63 66 172 173 CONECT 66 65 67 68 174 CONECT 67 66 175 CONECT 68 66 69 176 177 CONECT 69 68 70 71 178 CONECT 70 69 179 CONECT 71 69 72 73 CONECT 72 71 180 181 182 CONECT 73 71 74 183 CONECT 74 73 75 184 CONECT 75 74 76 185 CONECT 76 75 77 16 186 CONECT 77 76 187 188 189 CONECT 78 46 79 190 191 CONECT 79 78 80 81 192 CONECT 80 79 193 CONECT 81 79 82 43 194 CONECT 82 81 195 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 21 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 23 CONECT 113 24 CONECT 114 25 CONECT 115 26 CONECT 116 26 CONECT 117 26 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 30 CONECT 123 31 CONECT 124 32 CONECT 125 33 CONECT 126 33 CONECT 127 33 CONECT 128 34 CONECT 129 35 CONECT 130 36 CONECT 131 36 CONECT 132 37 CONECT 133 37 CONECT 134 38 CONECT 135 39 CONECT 136 39 CONECT 137 39 CONECT 138 40 CONECT 139 41 CONECT 140 42 CONECT 141 42 CONECT 142 44 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 48 CONECT 147 52 CONECT 148 52 CONECT 149 53 CONECT 150 53 CONECT 151 54 CONECT 152 54 CONECT 153 55 CONECT 154 55 CONECT 155 56 CONECT 156 56 CONECT 157 57 CONECT 158 57 CONECT 159 58 CONECT 160 58 CONECT 161 59 CONECT 162 60 CONECT 163 60 CONECT 164 60 CONECT 165 61 CONECT 166 61 CONECT 167 61 CONECT 168 62 CONECT 169 62 CONECT 170 63 CONECT 171 64 CONECT 172 65 CONECT 173 65 CONECT 174 66 CONECT 175 67 CONECT 176 68 CONECT 177 68 CONECT 178 69 CONECT 179 70 CONECT 180 72 CONECT 181 72 CONECT 182 72 CONECT 183 73 CONECT 184 74 CONECT 185 75 CONECT 186 76 CONECT 187 77 CONECT 188 77 CONECT 189 77 CONECT 190 78 CONECT 191 78 CONECT 192 79 CONECT 193 80 CONECT 194 81 CONECT 195 82 MASTER 0 0 0 0 0 0 0 0 195 0 392 0 END SMILES for NP0011591 (23-(9-methyl)decanoic acid demalonylazalomycin F4a ester)[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N/C([H])([H])[H])\N([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0011591 (23-(9-methyl)decanoic acid demalonylazalomycin F4a ester)InChI=1S/C64H113N3O15/c1-41(2)24-18-14-13-16-20-30-59(76)80-51-35-49(68)34-50(69)36-54(71)42(3)26-22-28-46(7)60(45(6)25-19-15-11-12-17-21-33-67-63(65)66-10)81-62(78)47(8)29-23-27-43(4)55(72)39-56(73)48(9)53(70)32-31-44(5)58(75)40-64(79)61(77)57(74)38-52(37-51)82-64/h11-12,22-23,26-29,41,43-46,48-58,60-61,68-75,77,79H,13-21,24-25,30-40H2,1-10H3,(H3,65,66,67)/b12-11-,27-23-,28-22-,42-26-,47-29-/t43-,44+,45+,46-,48-,49-,50-,51+,52+,53-,54+,55-,56-,57-,58+,60+,61+,64-/m1/s1 3D Structure for NP0011591 (23-(9-methyl)decanoic acid demalonylazalomycin F4a ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H113N3O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1164.6140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1163.81717 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5R,7R,9S,10Z,12Z,14R,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S,6Z)-10-[(Z)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 9-methyldecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5R,7R,9S,10Z,12Z,14R,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S,6Z)-10-[(Z)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 9-methyldecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN=C(N)NCCCC=CCCC[C@H](C)[C@@H]1OC(=O)\C(C)=C/C=C\C(C)C(O)CC(O)C(C)C(O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/C=C\C1C)OC(=O)CCCCCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H113N3O15/c1-41(2)24-18-14-13-16-20-30-59(76)80-51-35-49(68)34-50(69)36-54(71)42(3)26-22-28-46(7)60(45(6)25-19-15-11-12-17-21-33-67-63(65)66-10)81-62(78)47(8)29-23-27-43(4)55(72)39-56(73)48(9)53(70)32-31-44(5)58(75)40-64(79)61(77)57(74)38-52(37-51)82-64/h11-12,22-23,26-29,41,43-46,48-58,60-61,68-75,77,79H,13-21,24-25,30-40H2,1-10H3,(H3,65,66,67)/b12-11?,27-23-,28-22-,42-26-,47-29-/t43?,44-,45-,46?,48?,49+,50+,51-,52-,53?,54-,55?,56?,57+,58-,60-,61-,64+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HLOXOVNVRWJMFB-XMAVNSLJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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