Showing NP-Card for Aculeximycin (NP0022271)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:28:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022271 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aculeximycin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aculeximycin is found in Actinomycete TI-1, Kutzneria albida and Streptosporangium. Aculeximycin was first documented in 1995 (PMID: 7592030). Based on a literature review a small amount of articles have been published on Aculeximycin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022271 (Aculeximycin)
Mrv1652307042108063D
260266 0 0 0 0 999 V2000
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116260 1 0 0 0 0
M END
3D MOL for NP0022271 (Aculeximycin)
RDKit 3D
260266 0 0 0 0 0 0 0 0999 V2000
13.6451 -0.3624 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4051 0.3641 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
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116259 1 0
116260 1 0
M END
3D SDF for NP0022271 (Aculeximycin)
Mrv1652307042108063D
260266 0 0 0 0 999 V2000
13.6451 -0.3624 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4051 0.3641 -1.4061 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1663 -0.4426 -1.2521 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1594 -1.4206 -0.1388 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1445 -2.3611 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9698 -2.5350 0.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8826 -3.9596 1.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2467 -4.5934 1.5249 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9232 -4.9143 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0354 -5.8533 2.2271 N 0 0 2 0 0 0 0 0 0 0 0 0
15.0696 -3.6889 2.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6642 -3.7398 3.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0396 -2.3025 1.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3833 -1.4099 2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3065 -2.1792 0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7584 -2.0132 0.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7692 -2.9667 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1749 -2.6817 -1.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9813 -1.8862 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7771 -3.2118 -0.7598 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8443 -2.1242 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 -2.0203 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -0.9269 1.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7146 0.1966 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -1.3437 0.7761 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8681 -1.5402 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 -0.4018 1.2941 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1393 0.9817 0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8647 1.8633 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 3.1624 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1234 3.9689 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 3.8192 0.7671 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6938 5.1153 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 4.0040 -0.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3646 4.0931 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 5.1820 -1.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9914 6.1007 -1.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 7.3330 -1.1497 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4638 8.2545 -2.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 9.4042 -1.5043 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3680 10.2841 -2.5517 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8699 11.4667 -2.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1835 10.1406 -0.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6605 11.1895 -0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 9.2134 0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0604 9.8487 0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 7.8811 -0.6529 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0932 8.1331 -1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 4.7460 -2.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2347 5.3991 -2.1233 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.3587 -0.4799 0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1949 0.3145 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8987 1.1471 0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7116 2.0856 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4632 -3.5678 1.7820 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5008 -3.3552 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5147 -0.1134 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3220 0.2934 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4194 -3.9428 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3369 -4.5637 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9949 -5.1022 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7657 -4.1660 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4654 -5.8692 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9542 -6.1238 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.1136 -4.0646 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.9576 -0.5325 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5810 -1.9325 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1288 -1.1439 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6449 -1.3326 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3624 -0.6911 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 0.1816 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7795 -2.3744 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1050 1.3876 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 1.4592 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7857 3.3386 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 5.0081 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 3.0673 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8287 10.5201 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 11.0035 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 9.0037 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 10.2168 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 7.2618 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 8.9247 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 3.6527 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 4.8502 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 6.0338 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 6.9908 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9897 3.4083 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2991 4.1078 -3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 4.7398 -4.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 5.8649 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 4.1155 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 5.8270 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1361 2.1264 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 2.6017 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 3.9096 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0585 4.3764 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4338 2.5790 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3036 3.1858 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9225 5.3122 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9020 3.9878 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9465 3.4337 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5210 3.2463 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6173 0.7861 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9925 0.0820 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3336 0.4484 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9540 0.2507 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2317 1.7117 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9835 2.9618 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1228 2.4356 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5881 1.5495 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8687 0.6342 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8303 1.6148 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0932 -1.7137 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3387 -2.8252 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8968 -4.6230 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7614 -3.5134 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2809 -4.6440 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9863 -1.7555 3.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0450 -2.4065 4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6249 -3.1850 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0197 -5.5826 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3213 -3.8936 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8173 -1.5563 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4040 -3.2144 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3216 -2.5222 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2045 -2.4337 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0189 -3.9678 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 -5.5248 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9472 -6.4996 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 -5.7090 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4563 -4.7664 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7746 -6.3715 -3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1257 -6.5930 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9197 -5.1697 -4.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3249 -4.3065 -4.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0651 -2.8795 -3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5532 -4.4437 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 -0.7418 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 -2.7173 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -1.1269 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1086 -1.2440 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1131 -2.6973 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 -1.9934 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -4.2682 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6604 -4.0940 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 -2.2449 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 -4.7169 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -2.6550 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -4.1658 2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -5.1197 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3409 -4.9985 3.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -4.0681 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 -2.5872 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 -4.1794 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 -1.6157 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 -3.1529 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -2.0602 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 -0.9759 -3.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -0.5470 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8939 -4.8571 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2273 -4.3610 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0354 -3.2326 -3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7393 -2.1586 -3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3323 -3.6797 -3.8579 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 1 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
4 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 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
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
36 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 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
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 1 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
74 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
66 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
108111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
63114 1 0 0 0 0
20115 1 0 0 0 0
115116 1 0 0 0 0
15 6 1 0 0 0 0
113 27 1 0 0 0 0
47 38 1 0 0 0 0
114 57 1 0 0 0 0
85 68 1 0 0 0 0
95 87 1 0 0 0 0
84 76 1 0 0 0 0
1117 1 0 0 0 0
1118 1 0 0 0 0
1119 1 0 0 0 0
2120 1 0 0 0 0
2121 1 0 0 0 0
3122 1 0 0 0 0
3123 1 0 0 0 0
4124 1 1 0 0 0
6125 1 1 0 0 0
7126 1 0 0 0 0
7127 1 0 0 0 0
9128 1 0 0 0 0
9129 1 0 0 0 0
9130 1 0 0 0 0
10131 1 0 0 0 0
10132 1 0 0 0 0
11133 1 1 0 0 0
12134 1 0 0 0 0
13135 1 6 0 0 0
14136 1 0 0 0 0
14137 1 0 0 0 0
14138 1 0 0 0 0
16139 1 1 0 0 0
17140 1 0 0 0 0
17141 1 0 0 0 0
17142 1 0 0 0 0
18143 1 6 0 0 0
19144 1 0 0 0 0
20145 1 1 0 0 0
21146 1 0 0 0 0
22147 1 0 0 0 0
23148 1 1 0 0 0
24149 1 0 0 0 0
25150 1 1 0 0 0
26151 1 0 0 0 0
26152 1 0 0 0 0
26153 1 0 0 0 0
27154 1 1 0 0 0
28155 1 0 0 0 0
28156 1 0 0 0 0
29157 1 0 0 0 0
31158 1 0 0 0 0
31159 1 0 0 0 0
31160 1 0 0 0 0
32161 1 6 0 0 0
33162 1 0 0 0 0
34163 1 6 0 0 0
35164 1 0 0 0 0
35165 1 0 0 0 0
35166 1 0 0 0 0
36167 1 1 0 0 0
38168 1 1 0 0 0
40169 1 1 0 0 0
41170 1 0 0 0 0
41171 1 0 0 0 0
42172 1 0 0 0 0
43173 1 6 0 0 0
44174 1 0 0 0 0
45175 1 1 0 0 0
46176 1 0 0 0 0
47177 1 1 0 0 0
48178 1 0 0 0 0
49179 1 0 0 0 0
49180 1 0 0 0 0
50181 1 6 0 0 0
51182 1 0 0 0 0
52183 1 6 0 0 0
53184 1 0 0 0 0
53185 1 0 0 0 0
53186 1 0 0 0 0
54187 1 1 0 0 0
55188 1 0 0 0 0
56189 1 0 0 0 0
56190 1 0 0 0 0
57191 1 1 0 0 0
58192 1 0 0 0 0
58193 1 0 0 0 0
59194 1 6 0 0 0
60195 1 0 0 0 0
61196 1 1 0 0 0
62197 1 0 0 0 0
64198 1 0 0 0 0
65199 1 0 0 0 0
65200 1 0 0 0 0
66201 1 6 0 0 0
68202 1 6 0 0 0
70203 1 6 0 0 0
71204 1 0 0 0 0
71205 1 0 0 0 0
71206 1 0 0 0 0
72207 1 1 0 0 0
73208 1 0 0 0 0
74209 1 6 0 0 0
76210 1 6 0 0 0
77211 1 0 0 0 0
77212 1 0 0 0 0
78213 1 1 0 0 0
79214 1 0 0 0 0
79215 1 0 0 0 0
80216 1 1 0 0 0
81217 1 0 0 0 0
82218 1 6 0 0 0
83219 1 0 0 0 0
83220 1 0 0 0 0
83221 1 0 0 0 0
85222 1 1 0 0 0
87223 1 1 0 0 0
89224 1 1 0 0 0
90225 1 0 0 0 0
90226 1 0 0 0 0
90227 1 0 0 0 0
91228 1 6 0 0 0
92229 1 0 0 0 0
93230 1 6 0 0 0
94231 1 0 0 0 0
95232 1 6 0 0 0
96233 1 0 0 0 0
97234 1 6 0 0 0
98235 1 0 0 0 0
98236 1 0 0 0 0
98237 1 0 0 0 0
99238 1 0 0 0 0
99239 1 0 0 0 0
100240 1 0 0 0 0
100241 1 0 0 0 0
101242 1 6 0 0 0
102243 1 0 0 0 0
103244 1 0 0 0 0
103245 1 0 0 0 0
104246 1 6 0 0 0
105247 1 0 0 0 0
106248 1 0 0 0 0
106249 1 0 0 0 0
107250 1 0 0 0 0
109251 1 0 0 0 0
109252 1 0 0 0 0
110253 1 0 0 0 0
110254 1 0 0 0 0
110255 1 0 0 0 0
115256 1 0 0 0 0
115257 1 0 0 0 0
116258 1 0 0 0 0
116259 1 0 0 0 0
116260 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022271
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])C5([H])[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C(/C(=O)O[C@]([H])(C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[H])[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C3([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H144N2O33/c1-15-18-55(109-61-33-80(14,83)74(101)44(13)106-61)39(8)63(92)45(16-2)22-25-51(87)38(7)56-26-20-36(5)62(91)40(9)57(111-78-71(100)69(98)67(96)59(34-84)113-78)31-53(89)37(6)52(88)28-49-29-54(90)75(102)81(104,116-49)32-58(35(4)19-23-47(85)27-48(86)24-21-46(17-3)76(103)110-56)112-79-73(115-77-70(99)68(97)65(94)42(11)107-77)72(66(95)43(12)108-79)114-60-30-50(82)64(93)41(10)105-60/h20-22,25,35,37-45,47-75,77-79,84-102,104H,15-19,23-24,26-34,82-83H2,1-14H3/b25-22+,36-20-,46-21-/t35-,37-,38+,39+,40-,41-,42-,43-,44+,45-,47+,48-,49+,50-,51-,52+,53+,54+,55+,56-,57+,58+,59-,60+,61+,62-,63+,64-,65-,66-,67-,68+,69+,70-,71+,72+,73-,74-,75-,77+,78-,79+,80+,81-/m1/s1
> <INCHI_KEY>
VJKZKLDZOAFAEE-QIESNYARSA-N
> <FORMULA>
C81H144N2O33
> <MOLECULAR_WEIGHT>
1674.024
> <EXACT_MASS>
1672.965135105
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
260
> <JCHEM_AVERAGE_POLARIZABILITY>
180.44157434797756
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,4R,7S,9R,11Z,15R,17Z,19S,20S,21S,23S,24R,25S,27S,29S,30R)-15-[(2S,3R,4E,6R,7R,8R,9S)-9-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one
> <JCHEM_LOGP>
-1.2879429694288418
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.98405223257185
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.9656051372153
> <JCHEM_PKA_STRONGEST_BASIC>
10.04862070432803
> <JCHEM_POLAR_SURFACE_AREA>
584.4700000000003
> <JCHEM_REFRACTIVITY>
413.8849999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,7S,9R,11Z,15R,17Z,19S,20S,21S,23S,24R,25S,27S,29S,30R)-15-[(2S,3R,4E,6R,7R,8R,9S)-9-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022271 (Aculeximycin)
RDKit 3D
260266 0 0 0 0 0 0 0 0999 V2000
13.6451 -0.3624 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4051 0.3641 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1663 -0.4426 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1594 -1.4206 -0.1388 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1445 -2.3611 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9698 -2.5350 0.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8826 -3.9596 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2467 -4.5934 1.5249 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9232 -4.9143 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0354 -5.8533 2.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0696 -3.6889 2.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6642 -3.7398 3.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0396 -2.3025 1.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3833 -1.4099 2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3065 -2.1792 0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7584 -2.0132 0.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7692 -2.9667 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1749 -2.6817 -1.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9813 -1.8862 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7771 -3.2118 -0.7598 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8443 -2.1242 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 -2.0203 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -0.9269 1.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7146 0.1966 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -1.3437 0.7761 C 0 0 2 0 0 0 0 0 0 0 0 0
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100241 1 0
101242 1 6
102243 1 0
103244 1 0
103245 1 0
104246 1 6
105247 1 0
106248 1 0
106249 1 0
107250 1 0
109251 1 0
109252 1 0
110253 1 0
110254 1 0
110255 1 0
115256 1 0
115257 1 0
116258 1 0
116259 1 0
116260 1 0
M END
PDB for NP0022271 (Aculeximycin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 13.645 -0.362 -1.777 0.00 0.00 C+0 HETATM 2 C UNK 0 12.405 0.364 -1.406 0.00 0.00 C+0 HETATM 3 C UNK 0 11.166 -0.443 -1.252 0.00 0.00 C+0 HETATM 4 C UNK 0 11.159 -1.421 -0.139 0.00 0.00 C+0 HETATM 5 O UNK 0 12.145 -2.361 -0.242 0.00 0.00 O+0 HETATM 6 C UNK 0 12.970 -2.535 0.834 0.00 0.00 C+0 HETATM 7 C UNK 0 12.883 -3.960 1.339 0.00 0.00 C+0 HETATM 8 C UNK 0 14.247 -4.593 1.525 0.00 0.00 C+0 HETATM 9 C UNK 0 14.923 -4.914 0.229 0.00 0.00 C+0 HETATM 10 N UNK 0 14.035 -5.853 2.227 0.00 0.00 N+0 HETATM 11 C UNK 0 15.070 -3.689 2.383 0.00 0.00 C+0 HETATM 12 O UNK 0 14.664 -3.740 3.712 0.00 0.00 O+0 HETATM 13 C UNK 0 15.040 -2.303 1.823 0.00 0.00 C+0 HETATM 14 C UNK 0 14.383 -1.410 2.865 0.00 0.00 C+0 HETATM 15 O UNK 0 14.306 -2.179 0.646 0.00 0.00 O+0 HETATM 16 C UNK 0 9.758 -2.013 0.083 0.00 0.00 C+0 HETATM 17 C UNK 0 9.769 -2.967 1.237 0.00 0.00 C+0 HETATM 18 C UNK 0 9.175 -2.682 -1.093 0.00 0.00 C+0 HETATM 19 O UNK 0 8.981 -1.886 -2.221 0.00 0.00 O+0 HETATM 20 C UNK 0 7.777 -3.212 -0.760 0.00 0.00 C+0 HETATM 21 C UNK 0 6.844 -2.124 -0.372 0.00 0.00 C+0 HETATM 22 C UNK 0 6.229 -2.020 0.793 0.00 0.00 C+0 HETATM 23 C UNK 0 5.296 -0.927 1.178 0.00 0.00 C+0 HETATM 24 O UNK 0 5.715 0.197 0.463 0.00 0.00 O+0 HETATM 25 C UNK 0 3.891 -1.344 0.776 0.00 0.00 C+0 HETATM 26 C UNK 0 3.868 -1.540 -0.720 0.00 0.00 C+0 HETATM 27 C UNK 0 2.853 -0.402 1.294 0.00 0.00 C+0 HETATM 28 C UNK 0 3.139 0.982 0.713 0.00 0.00 C+0 HETATM 29 C UNK 0 3.865 1.863 1.628 0.00 0.00 C+0 HETATM 30 C UNK 0 3.911 3.162 1.412 0.00 0.00 C+0 HETATM 31 C UNK 0 5.123 3.969 1.816 0.00 0.00 C+0 HETATM 32 C UNK 0 2.745 3.819 0.767 0.00 0.00 C+0 HETATM 33 O UNK 0 2.694 5.115 1.326 0.00 0.00 O+0 HETATM 34 C UNK 0 2.908 4.004 -0.710 0.00 0.00 C+0 HETATM 35 C UNK 0 4.365 4.093 -1.139 0.00 0.00 C+0 HETATM 36 C UNK 0 2.096 5.182 -1.227 0.00 0.00 C+0 HETATM 37 O UNK 0 2.991 6.101 -1.754 0.00 0.00 O+0 HETATM 38 C UNK 0 2.927 7.333 -1.150 0.00 0.00 C+0 HETATM 39 O UNK 0 2.464 8.255 -2.123 0.00 0.00 O+0 HETATM 40 C UNK 0 2.001 9.404 -1.504 0.00 0.00 C+0 HETATM 41 C UNK 0 1.368 10.284 -2.552 0.00 0.00 C+0 HETATM 42 O UNK 0 0.870 11.467 -2.003 0.00 0.00 O+0 HETATM 43 C UNK 0 3.184 10.141 -0.921 0.00 0.00 C+0 HETATM 44 O UNK 0 2.660 11.190 -0.143 0.00 0.00 O+0 HETATM 45 C UNK 0 3.897 9.213 0.039 0.00 0.00 C+0 HETATM 46 O UNK 0 5.060 9.849 0.447 0.00 0.00 O+0 HETATM 47 C UNK 0 4.224 7.881 -0.653 0.00 0.00 C+0 HETATM 48 O UNK 0 5.093 8.133 -1.721 0.00 0.00 O+0 HETATM 49 C UNK 0 1.119 4.746 -2.297 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.235 5.399 -2.123 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.294 6.173 -0.964 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.370 4.397 -2.083 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.457 4.797 -3.058 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.961 4.250 -0.715 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.686 5.333 -0.272 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.774 2.948 -0.681 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.021 3.111 0.149 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.243 3.467 -0.680 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.392 3.609 0.264 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.677 4.996 0.325 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.170 3.105 1.647 0.00 0.00 C+0 HETATM 62 O UNK 0 -7.397 2.670 2.147 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.182 2.002 1.801 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.345 2.339 2.897 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.761 0.658 2.126 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.112 -0.174 0.911 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.302 -0.849 1.259 0.00 0.00 O+0 HETATM 68 C UNK 0 -8.359 -0.480 0.440 0.00 0.00 C+0 HETATM 69 O UNK 0 -9.195 0.315 1.263 0.00 0.00 O+0 HETATM 70 C UNK 0 -9.899 1.147 0.421 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.712 2.086 1.322 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.838 0.305 -0.412 0.00 0.00 C+0 HETATM 73 O UNK 0 -10.638 0.642 -1.762 0.00 0.00 O+0 HETATM 74 C UNK 0 -10.675 -1.153 -0.181 0.00 0.00 C+0 HETATM 75 O UNK 0 -11.304 -1.505 0.983 0.00 0.00 O+0 HETATM 76 C UNK 0 -12.261 -2.474 0.904 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.822 -3.658 1.745 0.00 0.00 C+0 HETATM 78 C UNK 0 -12.593 -3.714 3.050 0.00 0.00 C+0 HETATM 79 N UNK 0 -12.188 -2.610 3.930 0.00 0.00 N+0 HETATM 80 C UNK 0 -14.074 -3.759 2.844 0.00 0.00 C+0 HETATM 81 O UNK 0 -14.547 -5.069 2.917 0.00 0.00 O+0 HETATM 82 C UNK 0 -14.390 -3.117 1.504 0.00 0.00 C+0 HETATM 83 C UNK 0 -15.808 -2.578 1.623 0.00 0.00 C+0 HETATM 84 O UNK 0 -13.541 -2.053 1.266 0.00 0.00 O+0 HETATM 85 C UNK 0 -9.180 -1.556 -0.133 0.00 0.00 C+0 HETATM 86 O UNK 0 -8.800 -2.034 -1.384 0.00 0.00 O+0 HETATM 87 C UNK 0 -8.731 -3.393 -1.492 0.00 0.00 C+0 HETATM 88 O UNK 0 -7.478 -3.790 -1.974 0.00 0.00 O+0 HETATM 89 C UNK 0 -7.353 -5.185 -1.902 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.931 -5.536 -2.261 0.00 0.00 C+0 HETATM 91 C UNK 0 -8.329 -5.810 -2.887 0.00 0.00 C+0 HETATM 92 O UNK 0 -9.180 -6.635 -2.184 0.00 0.00 O+0 HETATM 93 C UNK 0 -9.103 -4.710 -3.599 0.00 0.00 C+0 HETATM 94 O UNK 0 -8.263 -4.026 -4.456 0.00 0.00 O+0 HETATM 95 C UNK 0 -9.740 -3.774 -2.589 0.00 0.00 C+0 HETATM 96 O UNK 0 -10.852 -4.394 -2.033 0.00 0.00 O+0 HETATM 97 C UNK 0 -5.049 -1.209 0.619 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.126 -1.641 -0.827 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.063 -2.333 1.603 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.251 -3.527 1.243 0.00 0.00 C+0 HETATM 101 C UNK 0 -2.795 -3.275 1.004 0.00 0.00 C+0 HETATM 102 O UNK 0 -2.352 -4.228 0.061 0.00 0.00 O+0 HETATM 103 C UNK 0 -2.017 -3.548 2.263 0.00 0.00 C+0 HETATM 104 C UNK 0 -0.785 -4.389 2.046 0.00 0.00 C+0 HETATM 105 O UNK 0 -0.549 -5.110 3.219 0.00 0.00 O+0 HETATM 106 C UNK 0 0.463 -3.568 1.782 0.00 0.00 C+0 HETATM 107 C UNK 0 0.501 -3.355 0.308 0.00 0.00 C+0 HETATM 108 C UNK 0 0.190 -2.188 -0.209 0.00 0.00 C+0 HETATM 109 C UNK 0 -0.472 -2.129 -1.532 0.00 0.00 C+0 HETATM 110 C UNK 0 0.344 -1.351 -2.549 0.00 0.00 C+0 HETATM 111 C UNK 0 0.490 -0.923 0.521 0.00 0.00 C+0 HETATM 112 O UNK 0 -0.412 -0.022 0.277 0.00 0.00 O+0 HETATM 113 O UNK 0 1.555 -0.796 1.305 0.00 0.00 O+0 HETATM 114 O UNK 0 -4.313 1.871 0.727 0.00 0.00 O+0 HETATM 115 C UNK 0 7.238 -3.992 -1.953 0.00 0.00 C+0 HETATM 116 C UNK 0 7.116 -3.190 -3.201 0.00 0.00 C+0 HETATM 117 H UNK 0 14.515 -0.113 -1.137 0.00 0.00 H+0 HETATM 118 H UNK 0 13.541 -1.466 -1.855 0.00 0.00 H+0 HETATM 119 H UNK 0 14.005 -0.073 -2.821 0.00 0.00 H+0 HETATM 120 H UNK 0 12.606 0.827 -0.391 0.00 0.00 H+0 HETATM 121 H UNK 0 12.244 1.185 -2.141 0.00 0.00 H+0 HETATM 122 H UNK 0 10.322 0.293 -1.116 0.00 0.00 H+0 HETATM 123 H UNK 0 10.906 -0.930 -2.241 0.00 0.00 H+0 HETATM 124 H UNK 0 11.344 -0.904 0.860 0.00 0.00 H+0 HETATM 125 H UNK 0 12.612 -1.858 1.632 0.00 0.00 H+0 HETATM 126 H UNK 0 12.419 -3.943 2.340 0.00 0.00 H+0 HETATM 127 H UNK 0 12.337 -4.564 0.601 0.00 0.00 H+0 HETATM 128 H UNK 0 15.995 -5.102 0.411 0.00 0.00 H+0 HETATM 129 H UNK 0 14.766 -4.166 -0.567 0.00 0.00 H+0 HETATM 130 H UNK 0 14.465 -5.869 -0.142 0.00 0.00 H+0 HETATM 131 H UNK 0 14.954 -6.124 2.640 0.00 0.00 H+0 HETATM 132 H UNK 0 13.724 -6.611 1.589 0.00 0.00 H+0 HETATM 133 H UNK 0 16.114 -4.065 2.357 0.00 0.00 H+0 HETATM 134 H UNK 0 13.828 -4.217 3.866 0.00 0.00 H+0 HETATM 135 H UNK 0 16.069 -1.920 1.718 0.00 0.00 H+0 HETATM 136 H UNK 0 15.149 -1.014 3.579 0.00 0.00 H+0 HETATM 137 H UNK 0 13.958 -0.533 2.339 0.00 0.00 H+0 HETATM 138 H UNK 0 13.581 -1.933 3.392 0.00 0.00 H+0 HETATM 139 H UNK 0 9.129 -1.144 0.356 0.00 0.00 H+0 HETATM 140 H UNK 0 10.048 -3.987 0.925 0.00 0.00 H+0 HETATM 141 H UNK 0 10.454 -2.653 2.058 0.00 0.00 H+0 HETATM 142 H UNK 0 8.736 -3.086 1.676 0.00 0.00 H+0 HETATM 143 H UNK 0 9.746 -3.567 -1.450 0.00 0.00 H+0 HETATM 144 H UNK 0 8.535 -1.029 -1.996 0.00 0.00 H+0 HETATM 145 H UNK 0 7.876 -3.906 0.086 0.00 0.00 H+0 HETATM 146 H UNK 0 6.645 -1.333 -1.109 0.00 0.00 H+0 HETATM 147 H UNK 0 6.402 -2.795 1.552 0.00 0.00 H+0 HETATM 148 H UNK 0 5.362 -0.691 2.245 0.00 0.00 H+0 HETATM 149 H UNK 0 6.704 0.182 0.303 0.00 0.00 H+0 HETATM 150 H UNK 0 3.780 -2.374 1.206 0.00 0.00 H+0 HETATM 151 H UNK 0 4.465 -2.443 -0.999 0.00 0.00 H+0 HETATM 152 H UNK 0 4.366 -0.680 -1.247 0.00 0.00 H+0 HETATM 153 H UNK 0 2.848 -1.685 -1.127 0.00 0.00 H+0 HETATM 154 H UNK 0 3.145 -0.261 2.401 0.00 0.00 H+0 HETATM 155 H UNK 0 3.633 0.944 -0.267 0.00 0.00 H+0 HETATM 156 H UNK 0 2.105 1.388 0.483 0.00 0.00 H+0 HETATM 157 H UNK 0 4.371 1.459 2.492 0.00 0.00 H+0 HETATM 158 H UNK 0 5.205 3.881 2.919 0.00 0.00 H+0 HETATM 159 H UNK 0 4.975 5.017 1.540 0.00 0.00 H+0 HETATM 160 H UNK 0 6.059 3.512 1.417 0.00 0.00 H+0 HETATM 161 H UNK 0 1.786 3.339 1.011 0.00 0.00 H+0 HETATM 162 H UNK 0 2.557 5.008 2.307 0.00 0.00 H+0 HETATM 163 H UNK 0 2.516 3.067 -1.201 0.00 0.00 H+0 HETATM 164 H UNK 0 4.911 3.230 -0.758 0.00 0.00 H+0 HETATM 165 H UNK 0 4.356 4.024 -2.260 0.00 0.00 H+0 HETATM 166 H UNK 0 4.811 5.061 -0.887 0.00 0.00 H+0 HETATM 167 H UNK 0 1.483 5.610 -0.407 0.00 0.00 H+0 HETATM 168 H UNK 0 2.174 7.387 -0.336 0.00 0.00 H+0 HETATM 169 H UNK 0 1.230 9.195 -0.741 0.00 0.00 H+0 HETATM 170 H UNK 0 2.170 10.537 -3.288 0.00 0.00 H+0 HETATM 171 H UNK 0 0.589 9.756 -3.138 0.00 0.00 H+0 HETATM 172 H UNK 0 0.632 12.059 -2.779 0.00 0.00 H+0 HETATM 173 H UNK 0 3.829 10.520 -1.714 0.00 0.00 H+0 HETATM 174 H UNK 0 1.742 11.004 0.141 0.00 0.00 H+0 HETATM 175 H UNK 0 3.193 9.004 0.873 0.00 0.00 H+0 HETATM 176 H UNK 0 4.882 10.217 1.365 0.00 0.00 H+0 HETATM 177 H UNK 0 4.740 7.262 0.079 0.00 0.00 H+0 HETATM 178 H UNK 0 5.629 8.925 -1.452 0.00 0.00 H+0 HETATM 179 H UNK 0 0.950 3.653 -2.131 0.00 0.00 H+0 HETATM 180 H UNK 0 1.522 4.850 -3.305 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.390 6.034 -3.023 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.828 6.991 -1.208 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.990 3.408 -2.442 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.299 4.108 -3.015 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.047 4.740 -4.107 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.749 5.865 -2.939 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.116 4.115 0.026 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.185 5.827 -0.940 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.136 2.126 -0.240 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.047 2.602 -1.679 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.921 3.910 0.915 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.059 4.376 -1.296 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.434 2.579 -1.331 0.00 0.00 H+0 HETATM 194 H UNK 0 -7.304 3.186 -0.230 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.923 5.312 -0.566 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.902 3.988 2.304 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.947 3.434 2.484 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.521 3.246 3.217 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.617 0.786 2.820 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.992 0.082 2.691 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.334 0.448 0.050 0.00 0.00 H+0 HETATM 202 H UNK 0 -7.954 0.251 -0.298 0.00 0.00 H+0 HETATM 203 H UNK 0 -9.232 1.712 -0.230 0.00 0.00 H+0 HETATM 204 H UNK 0 -10.983 2.962 0.719 0.00 0.00 H+0 HETATM 205 H UNK 0 -10.123 2.436 2.193 0.00 0.00 H+0 HETATM 206 H UNK 0 -11.588 1.550 1.742 0.00 0.00 H+0 HETATM 207 H UNK 0 -11.869 0.634 -0.177 0.00 0.00 H+0 HETATM 208 H UNK 0 -10.830 1.615 -1.888 0.00 0.00 H+0 HETATM 209 H UNK 0 -11.093 -1.714 -1.030 0.00 0.00 H+0 HETATM 210 H UNK 0 -12.339 -2.825 -0.142 0.00 0.00 H+0 HETATM 211 H UNK 0 -11.897 -4.623 1.211 0.00 0.00 H+0 HETATM 212 H UNK 0 -10.761 -3.513 2.029 0.00 0.00 H+0 HETATM 213 H UNK 0 -12.281 -4.644 3.565 0.00 0.00 H+0 HETATM 214 H UNK 0 -11.986 -1.756 3.368 0.00 0.00 H+0 HETATM 215 H UNK 0 -13.045 -2.406 4.518 0.00 0.00 H+0 HETATM 216 H UNK 0 -14.625 -3.185 3.639 0.00 0.00 H+0 HETATM 217 H UNK 0 -14.020 -5.583 3.604 0.00 0.00 H+0 HETATM 218 H UNK 0 -14.321 -3.894 0.720 0.00 0.00 H+0 HETATM 219 H UNK 0 -15.817 -1.556 2.056 0.00 0.00 H+0 HETATM 220 H UNK 0 -16.404 -3.214 2.334 0.00 0.00 H+0 HETATM 221 H UNK 0 -16.322 -2.522 0.641 0.00 0.00 H+0 HETATM 222 H UNK 0 -9.204 -2.434 0.542 0.00 0.00 H+0 HETATM 223 H UNK 0 -9.019 -3.968 -0.595 0.00 0.00 H+0 HETATM 224 H UNK 0 -7.539 -5.525 -0.869 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.947 -6.500 -2.842 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.290 -5.709 -1.368 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.456 -4.766 -2.907 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.775 -6.372 -3.653 0.00 0.00 H+0 HETATM 229 H UNK 0 -10.126 -6.593 -2.539 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.920 -5.170 -4.187 0.00 0.00 H+0 HETATM 231 H UNK 0 -7.325 -4.306 -4.400 0.00 0.00 H+0 HETATM 232 H UNK 0 -10.065 -2.880 -3.161 0.00 0.00 H+0 HETATM 233 H UNK 0 -11.553 -4.444 -2.728 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.016 -0.742 0.718 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.165 -2.717 -0.988 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.367 -1.127 -1.459 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.109 -1.244 -1.226 0.00 0.00 H+0 HETATM 238 H UNK 0 -6.113 -2.697 1.785 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.724 -1.993 2.620 0.00 0.00 H+0 HETATM 240 H UNK 0 -4.301 -4.268 2.095 0.00 0.00 H+0 HETATM 241 H UNK 0 -4.660 -4.094 0.381 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.576 -2.245 0.656 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.101 -4.717 -0.312 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.763 -2.655 2.850 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.684 -4.166 2.933 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.911 -5.120 1.207 0.00 0.00 H+0 HETATM 247 H UNK 0 0.341 -4.999 3.587 0.00 0.00 H+0 HETATM 248 H UNK 0 1.377 -4.068 2.162 0.00 0.00 H+0 HETATM 249 H UNK 0 0.317 -2.587 2.273 0.00 0.00 H+0 HETATM 250 H UNK 0 0.787 -4.179 -0.312 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.454 -1.616 -1.440 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.568 -3.153 -1.929 0.00 0.00 H+0 HETATM 253 H UNK 0 1.067 -2.060 -2.999 0.00 0.00 H+0 HETATM 254 H UNK 0 -0.295 -0.976 -3.376 0.00 0.00 H+0 HETATM 255 H UNK 0 0.947 -0.547 -2.067 0.00 0.00 H+0 HETATM 256 H UNK 0 7.894 -4.857 -2.150 0.00 0.00 H+0 HETATM 257 H UNK 0 6.227 -4.361 -1.635 0.00 0.00 H+0 HETATM 258 H UNK 0 8.035 -3.233 -3.854 0.00 0.00 H+0 HETATM 259 H UNK 0 6.739 -2.159 -3.072 0.00 0.00 H+0 HETATM 260 H UNK 0 6.332 -3.680 -3.858 0.00 0.00 H+0 CONECT 1 2 117 118 119 CONECT 2 1 3 120 121 CONECT 3 2 4 122 123 CONECT 4 3 5 16 124 CONECT 5 4 6 CONECT 6 5 7 15 125 CONECT 7 6 8 126 127 CONECT 8 7 9 10 11 CONECT 9 8 128 129 130 CONECT 10 8 131 132 CONECT 11 8 12 13 133 CONECT 12 11 134 CONECT 13 11 14 15 135 CONECT 14 13 136 137 138 CONECT 15 13 6 CONECT 16 4 17 18 139 CONECT 17 16 140 141 142 CONECT 18 16 19 20 143 CONECT 19 18 144 CONECT 20 18 21 115 145 CONECT 21 20 22 146 CONECT 22 21 23 147 CONECT 23 22 24 25 148 CONECT 24 23 149 CONECT 25 23 26 27 150 CONECT 26 25 151 152 153 CONECT 27 25 28 113 154 CONECT 28 27 29 155 156 CONECT 29 28 30 157 CONECT 30 29 31 32 CONECT 31 30 158 159 160 CONECT 32 30 33 34 161 CONECT 33 32 162 CONECT 34 32 35 36 163 CONECT 35 34 164 165 166 CONECT 36 34 37 49 167 CONECT 37 36 38 CONECT 38 37 39 47 168 CONECT 39 38 40 CONECT 40 39 41 43 169 CONECT 41 40 42 170 171 CONECT 42 41 172 CONECT 43 40 44 45 173 CONECT 44 43 174 CONECT 45 43 46 47 175 CONECT 46 45 176 CONECT 47 45 48 38 177 CONECT 48 47 178 CONECT 49 36 50 179 180 CONECT 50 49 51 52 181 CONECT 51 50 182 CONECT 52 50 53 54 183 CONECT 53 52 184 185 186 CONECT 54 52 55 56 187 CONECT 55 54 188 CONECT 56 54 57 189 190 CONECT 57 56 58 114 191 CONECT 58 57 59 192 193 CONECT 59 58 60 61 194 CONECT 60 59 195 CONECT 61 59 62 63 196 CONECT 62 61 197 CONECT 63 61 64 65 114 CONECT 64 63 198 CONECT 65 63 66 199 200 CONECT 66 65 67 97 201 CONECT 67 66 68 CONECT 68 67 69 85 202 CONECT 69 68 70 CONECT 70 69 71 72 203 CONECT 71 70 204 205 206 CONECT 72 70 73 74 207 CONECT 73 72 208 CONECT 74 72 75 85 209 CONECT 75 74 76 CONECT 76 75 77 84 210 CONECT 77 76 78 211 212 CONECT 78 77 79 80 213 CONECT 79 78 214 215 CONECT 80 78 81 82 216 CONECT 81 80 217 CONECT 82 80 83 84 218 CONECT 83 82 219 220 221 CONECT 84 82 76 CONECT 85 74 86 68 222 CONECT 86 85 87 CONECT 87 86 88 95 223 CONECT 88 87 89 CONECT 89 88 90 91 224 CONECT 90 89 225 226 227 CONECT 91 89 92 93 228 CONECT 92 91 229 CONECT 93 91 94 95 230 CONECT 94 93 231 CONECT 95 93 96 87 232 CONECT 96 95 233 CONECT 97 66 98 99 234 CONECT 98 97 235 236 237 CONECT 99 97 100 238 239 CONECT 100 99 101 240 241 CONECT 101 100 102 103 242 CONECT 102 101 243 CONECT 103 101 104 244 245 CONECT 104 103 105 106 246 CONECT 105 104 247 CONECT 106 104 107 248 249 CONECT 107 106 108 250 CONECT 108 107 109 111 CONECT 109 108 110 251 252 CONECT 110 109 253 254 255 CONECT 111 108 112 113 CONECT 112 111 CONECT 113 111 27 CONECT 114 63 57 CONECT 115 20 116 256 257 CONECT 116 115 258 259 260 CONECT 117 1 CONECT 118 1 CONECT 119 1 CONECT 120 2 CONECT 121 2 CONECT 122 3 CONECT 123 3 CONECT 124 4 CONECT 125 6 CONECT 126 7 CONECT 127 7 CONECT 128 9 CONECT 129 9 CONECT 130 9 CONECT 131 10 CONECT 132 10 CONECT 133 11 CONECT 134 12 CONECT 135 13 CONECT 136 14 CONECT 137 14 CONECT 138 14 CONECT 139 16 CONECT 140 17 CONECT 141 17 CONECT 142 17 CONECT 143 18 CONECT 144 19 CONECT 145 20 CONECT 146 21 CONECT 147 22 CONECT 148 23 CONECT 149 24 CONECT 150 25 CONECT 151 26 CONECT 152 26 CONECT 153 26 CONECT 154 27 CONECT 155 28 CONECT 156 28 CONECT 157 29 CONECT 158 31 CONECT 159 31 CONECT 160 31 CONECT 161 32 CONECT 162 33 CONECT 163 34 CONECT 164 35 CONECT 165 35 CONECT 166 35 CONECT 167 36 CONECT 168 38 CONECT 169 40 CONECT 170 41 CONECT 171 41 CONECT 172 42 CONECT 173 43 CONECT 174 44 CONECT 175 45 CONECT 176 46 CONECT 177 47 CONECT 178 48 CONECT 179 49 CONECT 180 49 CONECT 181 50 CONECT 182 51 CONECT 183 52 CONECT 184 53 CONECT 185 53 CONECT 186 53 CONECT 187 54 CONECT 188 55 CONECT 189 56 CONECT 190 56 CONECT 191 57 CONECT 192 58 CONECT 193 58 CONECT 194 59 CONECT 195 60 CONECT 196 61 CONECT 197 62 CONECT 198 64 CONECT 199 65 CONECT 200 65 CONECT 201 66 CONECT 202 68 CONECT 203 70 CONECT 204 71 CONECT 205 71 CONECT 206 71 CONECT 207 72 CONECT 208 73 CONECT 209 74 CONECT 210 76 CONECT 211 77 CONECT 212 77 CONECT 213 78 CONECT 214 79 CONECT 215 79 CONECT 216 80 CONECT 217 81 CONECT 218 82 CONECT 219 83 CONECT 220 83 CONECT 221 83 CONECT 222 85 CONECT 223 87 CONECT 224 89 CONECT 225 90 CONECT 226 90 CONECT 227 90 CONECT 228 91 CONECT 229 92 CONECT 230 93 CONECT 231 94 CONECT 232 95 CONECT 233 96 CONECT 234 97 CONECT 235 98 CONECT 236 98 CONECT 237 98 CONECT 238 99 CONECT 239 99 CONECT 240 100 CONECT 241 100 CONECT 242 101 CONECT 243 102 CONECT 244 103 CONECT 245 103 CONECT 246 104 CONECT 247 105 CONECT 248 106 CONECT 249 106 CONECT 250 107 CONECT 251 109 CONECT 252 109 CONECT 253 110 CONECT 254 110 CONECT 255 110 CONECT 256 115 CONECT 257 115 CONECT 258 116 CONECT 259 116 CONECT 260 116 MASTER 0 0 0 0 0 0 0 0 260 0 532 0 END SMILES for NP0022271 (Aculeximycin)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])C5([H])[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C(/C(=O)O[C@]([H])(C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[H])[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C3([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0022271 (Aculeximycin)InChI=1S/C81H144N2O33/c1-15-18-55(109-61-33-80(14,83)74(101)44(13)106-61)39(8)63(92)45(16-2)22-25-51(87)38(7)56-26-20-36(5)62(91)40(9)57(111-78-71(100)69(98)67(96)59(34-84)113-78)31-53(89)37(6)52(88)28-49-29-54(90)75(102)81(104,116-49)32-58(35(4)19-23-47(85)27-48(86)24-21-46(17-3)76(103)110-56)112-79-73(115-77-70(99)68(97)65(94)42(11)107-77)72(66(95)43(12)108-79)114-60-30-50(82)64(93)41(10)105-60/h20-22,25,35,37-45,47-75,77-79,84-102,104H,15-19,23-24,26-34,82-83H2,1-14H3/b25-22+,36-20-,46-21-/t35-,37-,38+,39+,40-,41-,42-,43-,44+,45-,47+,48-,49+,50-,51-,52+,53+,54+,55+,56-,57+,58+,59-,60+,61+,62-,63+,64-,65-,66-,67-,68+,69+,70-,71+,72+,73-,74-,75-,77+,78-,79+,80+,81-/m1/s1 3D Structure for NP0022271 (Aculeximycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C81H144N2O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1674.0240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1672.96514 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,4R,7S,9R,11Z,15R,17Z,19S,20S,21S,23S,24R,25S,27S,29S,30R)-15-[(2S,3R,4E,6R,7R,8R,9S)-9-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,4R,7S,9R,11Z,15R,17Z,19S,20S,21S,23S,24R,25S,27S,29S,30R)-15-[(2S,3R,4E,6R,7R,8R,9S)-9-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(=C(\[H])C([H])(CC)C([H])(O)C([H])(C)C([H])(CCC)O[C@@]1([H])C[C@](C)(N)[C@]([H])(O)[C@]([H])(C)O1)C([H])(O)C([H])(C)C1([H])C\C([H])=C(C)\C([H])(O)C([H])(C)C([H])(CC([H])(O)C([H])(C)C([H])(O)CC2([H])CC([H])(O)C([H])(O)C(O)(CC([H])(O[C@]3([H])O[C@]([H])(C)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])C[C@@]([H])(N)[C@]([H])(O)[C@@]([H])(C)O4)[C@@]3([H])O[C@]3([H])O[C@]([H])(C)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C([H])(C)CCC([H])(O)CC([H])(O)C\C([H])=C(CC)\C(=O)O1)O2)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H144N2O33/c1-15-18-55(109-61-33-80(14,83)74(101)44(13)106-61)39(8)63(92)45(16-2)22-25-51(87)38(7)56-26-20-36(5)62(91)40(9)57(111-78-71(100)69(98)67(96)59(34-84)113-78)31-53(89)37(6)52(88)28-49-29-54(90)75(102)81(104,116-49)32-58(35(4)19-23-47(85)27-48(86)24-21-46(17-3)76(103)110-56)112-79-73(115-77-70(99)68(97)65(94)42(11)107-77)72(66(95)43(12)108-79)114-60-30-50(82)64(93)41(10)105-60/h20-22,25,35,37-45,47-75,77-79,84-102,104H,15-19,23-24,26-34,82-83H2,1-14H3/b25-22+,36-20+,46-21+/t35?,37?,38?,39?,40?,41-,42-,43-,44+,45?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57?,58?,59-,60+,61+,62?,63?,64-,65-,66-,67-,68+,69+,70-,71+,72+,73-,74-,75?,77+,78-,79+,80+,81?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VJKZKLDZOAFAEE-QIESNYARSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA009222 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018524 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8255819 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10080281 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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