Showing NP-Card for Quartromicin A2 (NP0004749)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:10:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004749 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quartromicin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quartromicin A2 is found in Amycolatopsis and Amycolatopsis orientalis Q427-8 (ATCC 53884). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004749 (Quartromicin A2)
Mrv1652307012117543D
211221 0 0 0 0 999 V2000
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67173 1 1 0 0 0
68174 1 0 0 0 0
68175 1 0 0 0 0
69176 1 0 0 0 0
70177 1 6 0 0 0
71178 1 0 0 0 0
72179 1 6 0 0 0
73180 1 0 0 0 0
74181 1 6 0 0 0
75182 1 0 0 0 0
76183 1 1 0 0 0
77184 1 0 0 0 0
77185 1 0 0 0 0
77186 1 0 0 0 0
78187 1 0 0 0 0
78188 1 0 0 0 0
81189 1 6 0 0 0
82190 1 0 0 0 0
83191 1 1 0 0 0
86192 1 6 0 0 0
87193 1 0 0 0 0
88194 1 0 0 0 0
89195 1 0 0 0 0
91196 1 0 0 0 0
91197 1 0 0 0 0
91198 1 0 0 0 0
92199 1 0 0 0 0
94200 1 0 0 0 0
96201 1 1 0 0 0
97202 1 0 0 0 0
97203 1 0 0 0 0
97204 1 0 0 0 0
98205 1 0 0 0 0
98206 1 0 0 0 0
101207 1 6 0 0 0
102208 1 0 0 0 0
103209 1 6 0 0 0
106210 1 1 0 0 0
107211 1 0 0 0 0
M END
3D MOL for NP0004749 (Quartromicin A2)
RDKit 3D
211221 0 0 0 0 0 0 0 0999 V2000
-5.2153 3.5746 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 2.9043 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 1.6279 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 0.8359 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 0.6814 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 0.2217 1.6320 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5694 0.9768 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7743 0.4053 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0046 1.2192 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6574 0.8977 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7874 1.6732 -0.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.8847 2.7495 -1.9391 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7233 3.8599 -2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8746 3.4229 -3.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8847 3.1068 -0.8736 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3959 4.0828 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2049 1.8435 -0.0990 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3171 2.2012 1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0559 0.8394 -0.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1476 0.0057 0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9473 -1.0749 1.4048 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2250 -3.1518 0.9667 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.0373 -2.2413 0.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9315 -5.5938 0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2287 -8.9322 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1820 -7.5870 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -6.2798 -0.5265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2358 -6.6282 0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 -6.0767 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3812 -7.1242 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -5.4379 -1.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8535 -5.3638 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 -4.6877 -2.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 -4.0967 -1.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0572 -3.1372 -1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2765 -3.9930 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 -4.6542 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 -3.3539 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 -2.1766 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -1.1673 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6541 -0.6642 -0.9760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3827 -0.9737 -2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0250 -1.0274 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 -0.2554 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4182 -0.6247 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0327 0.3680 0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3095 0.0324 0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4902 -0.0166 1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7935 -0.2528 2.2996 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8718 -1.3462 3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1946 -1.5721 3.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6925 -0.6967 1.1828 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9833 -0.8100 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7228 0.3565 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7349 1.2771 0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3533 0.9842 0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3025 2.2210 0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8840 0.9786 -1.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3350 0.8050 -3.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5326 1.5885 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 0.8587 -0.8533 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8293 1.1482 0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 2.2982 0.8111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0048 2.3591 2.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 2.0021 0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1759 1.3264 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 1.1745 -2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 3.3209 -0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1046 2.8512 -1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 3.7196 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 4.9931 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 5.9716 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7060 6.1415 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 7.2855 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 8.0684 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 9.3234 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 9.7138 2.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 7.6821 1.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2907 8.9095 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4255 7.0243 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 5.7825 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6440 5.3405 -1.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8175 4.6059 -1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8765 5.3263 -2.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0495 3.9248 -0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2982 4.7588 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 4.6073 1.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 3.6995 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2007 4.8263 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4338 4.5833 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1212 2.9140 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 3.5776 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 1.1671 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 0.3285 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 0.9148 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 0.3288 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5430 2.0486 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6219 1.1293 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6857 2.3033 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9295 2.3865 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2853 1.8687 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6778 4.1330 -3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2118 4.7417 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1448 4.5354 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1313 1.3779 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0651 1.7732 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1483 0.3174 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5106 0.4535 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8522 -1.4576 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7068 -0.7864 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9945 -1.6764 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2107 -2.4733 2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8070 -0.9405 3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9181 -2.6394 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3858 -3.5890 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1461 -4.0712 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6764 -2.0049 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0062 -2.0504 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2848 -5.6485 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 -4.3496 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -4.2784 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -6.3795 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -8.3993 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 -9.6221 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -10.4727 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 -8.5210 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 -10.6159 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 -9.9369 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -10.2650 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -7.9000 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -7.5625 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -5.4079 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 -7.4034 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -6.1673 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2117 -3.9991 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -2.7450 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1381 -5.0515 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1589 -5.4814 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9875 -3.9022 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2260 -3.7666 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2477 -2.0696 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -0.6562 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 -1.0953 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6199 -0.1615 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8063 -1.9513 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -1.8892 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0545 -0.7865 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4439 -1.5572 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6102 -0.9875 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2826 0.6387 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3297 -1.0199 4.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4550 -2.2938 2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6634 -0.7660 4.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4245 -1.6968 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6561 -0.9461 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9304 -0.1821 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1300 1.5285 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1431 1.1652 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6195 2.8257 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6144 1.7226 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2161 1.3827 -3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5654 -0.2644 -3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5099 1.1095 -3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 1.7572 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 2.6415 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 3.2164 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 3.2425 2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 1.4467 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 3.9268 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 2.0580 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 2.9377 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 5.2674 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 7.1691 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 5.4945 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 6.2822 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 7.6247 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 9.9449 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4343 3.1134 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 4.6847 1.1156 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
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
8 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 6
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 2 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
35 36 1 0
36 37 1 1
36 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 1
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 2 0
49 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 1 6
59 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
62 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 1
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 2 0
83 86 1 0
86 87 1 0
86 88 1 0
88 89 2 0
89 90 1 0
90 91 1 6
90 92 1 0
92 93 2 0
93 94 1 0
94 95 2 0
93 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
99100 1 6
100101 1 0
101102 1 0
101103 1 0
103104 1 0
104105 2 0
103106 1 0
106107 1 0
106 2 1 0
25 6 1 0
45 36 1 0
79 59 1 0
99 90 1 0
20 11 1 0
30 25 1 0
50 45 1 0
74 65 1 0
84 79 1 0
104 99 1 0
1108 1 0
1109 1 0
1110 1 0
3111 1 0
4112 1 0
5113 1 0
6114 1 1
7115 1 0
9116 1 0
9117 1 0
11118 1 1
13119 1 6
14120 1 0
14121 1 0
15122 1 0
16123 1 6
17124 1 0
18125 1 6
19126 1 0
20127 1 6
21128 1 0
22129 1 6
23130 1 0
23131 1 0
23132 1 0
24133 1 0
24134 1 0
27135 1 1
28136 1 0
29137 1 1
32138 1 6
33139 1 0
34140 1 0
35141 1 0
37142 1 0
37143 1 0
37144 1 0
38145 1 0
40146 1 0
40147 1 0
41148 1 0
42149 1 1
43150 1 0
43151 1 0
43152 1 0
44153 1 0
44154 1 0
47155 1 1
48156 1 0
49157 1 6
52158 1 6
53159 1 0
55160 1 0
55161 1 0
55162 1 0
56163 1 0
57164 1 0
58165 1 0
60166 1 0
60167 1 0
60168 1 0
61169 1 0
63170 1 0
63171 1 0
65172 1 6
67173 1 1
68174 1 0
68175 1 0
69176 1 0
70177 1 6
71178 1 0
72179 1 6
73180 1 0
74181 1 6
75182 1 0
76183 1 1
77184 1 0
77185 1 0
77186 1 0
78187 1 0
78188 1 0
81189 1 6
82190 1 0
83191 1 1
86192 1 6
87193 1 0
88194 1 0
89195 1 0
91196 1 0
91197 1 0
91198 1 0
92199 1 0
94200 1 0
96201 1 1
97202 1 0
97203 1 0
97204 1 0
98205 1 0
98206 1 0
101207 1 6
102208 1 0
103209 1 6
106210 1 1
107211 1 0
M END
3D SDF for NP0004749 (Quartromicin A2)
Mrv1652307012117543D
211221 0 0 0 0 999 V2000
-5.2153 3.5746 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 2.9043 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 1.6279 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 0.8359 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 0.6814 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 0.2217 1.6320 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5694 0.9768 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7743 0.4053 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0046 1.2192 1.1299 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6574 0.8977 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7874 1.6732 -0.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6810 2.3962 -1.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
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NP0004749
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NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2(\C([H])=C([H])/[C@]([H])(O[H])[C@@]3([H])C(=O)[C@@]4(O[C@@]3([H])O[H])C([H])([H])[C@]([H])(C(=C([H])[C@]4([H])\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]([H])(O[H])[C@]3([H])C(=O)[C@@]4(O[C@]3([H])O[H])C([H])([H])[C@@]([H])(C(C([H])=O)=C([H])[C@]4(\C([H])=C([H])/[C@]([H])(O[H])[C@@]3([H])C(=O)[C@]4(O[C@]3([H])O[H])C([H])([H])[C@@]([H])(C(=C([H])[C@]4(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]([H])(O[H])[C@]3([H])C(=O)[C@]2(O[C@@]3([H])O[H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H104O30/c1-34-12-10-14-44-20-40(32-100-69-59(90)57(88)55(86)47(30-80)102-69)36(3)21-74(44)61(92)49(65(96)104-74)45(82)15-18-72(8)25-41(28-78)38(5)23-77(72)64(95)52(68(99)107-77)54(85)35(2)13-11-17-71(7)27-43(33-101-70-60(91)58(89)56(87)48(31-81)103-70)39(6)24-75(71)62(93)50(66(97)105-75)46(83)16-19-73(9)26-42(29-79)37(4)22-76(73)63(94)51(53(34)84)67(98)106-76/h10-20,25-27,29,36-39,44-60,65-70,78,80-91,96-99H,21-24,28,30-33H2,1-9H3/b14-10-,17-11-,18-15-,19-16-,34-12-,35-13-/t36-,37+,38+,39+,44+,45+,46+,47-,48+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,65-,66+,67+,68-,69+,70-,71-,72+,73-,74-,75-,76+,77-/m1/s1
> <INCHI_KEY>
IPNHJDRWAPDVOK-SCKGKRSMSA-N
> <FORMULA>
C77H104O30
> <MOLECULAR_WEIGHT>
1509.649
> <EXACT_MASS>
1508.661241949
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
211
> <JCHEM_AVERAGE_POLARIZABILITY>
157.60480556094845
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,6R,7Z,9S,10R,11S,13S,15S,18R,19Z,21Z,23R,24S,25R,27S,29S,32S,33Z,36R,37R,39R,41R,44S,45Z,47Z,49R,50S,51S)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-16-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-42-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-12,26,38,52-tetraoxanonacyclo[48.2.1.1^{10,13}.1^{24,27}.1^{36,39}.0^{1,6}.0^{13,18}.0^{27,32}.0^{39,44}]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4-carbaldehyde
> <ALOGPS_LOGP>
0.88
> <JCHEM_LOGP>
-1.0592356600000021
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.599467582653226
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.20908668326871
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786198722573475
> <JCHEM_POLAR_SURFACE_AREA>
503.10000000000014
> <JCHEM_REFRACTIVITY>
381.90839999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6R,7Z,9S,10R,11S,13S,15S,18R,19Z,21Z,23R,24S,25R,27S,29S,32S,33Z,36R,37R,39R,41R,44S,45Z,47Z,49R,50S,51S)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-16-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-42-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-12,26,38,52-tetraoxanonacyclo[48.2.1.1^{10,13}.1^{24,27}.1^{36,39}.0^{1,6}.0^{13,18}.0^{27,32}.0^{39,44}]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004749 (Quartromicin A2)
RDKit 3D
211221 0 0 0 0 0 0 0 0999 V2000
-5.2153 3.5746 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3095 0.0324 0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0048 2.3591 2.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 2.0021 0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5248 1.1745 -2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 3.3209 -0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1046 2.8512 -1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 3.7196 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 4.9931 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 5.9716 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7060 6.1415 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 7.2855 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 8.0684 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 9.3234 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 9.7138 2.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4680 3.6995 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8914 4.6847 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004749 (Quartromicin A2)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 -5.215 3.575 -1.725 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.179 2.904 -0.884 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.934 1.628 -1.094 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.997 0.836 -0.346 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.126 0.681 0.958 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.337 0.222 1.632 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.569 0.977 1.440 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.774 0.405 1.327 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.005 1.219 1.130 0.00 0.00 C+0 HETATM 10 O UNK 0 -8.657 0.898 -0.058 0.00 0.00 O+0 HETATM 11 C UNK 0 -9.787 1.673 -0.203 0.00 0.00 C+0 HETATM 12 O UNK 0 -9.681 2.396 -1.383 0.00 0.00 O+0 HETATM 13 C UNK 0 -10.885 2.749 -1.939 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.723 3.860 -2.958 0.00 0.00 C+0 HETATM 15 O UNK 0 -9.875 3.423 -3.973 0.00 0.00 O+0 HETATM 16 C UNK 0 -11.885 3.107 -0.874 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.396 4.083 -0.010 0.00 0.00 O+0 HETATM 18 C UNK 0 -12.205 1.843 -0.099 0.00 0.00 C+0 HETATM 19 O UNK 0 -12.317 2.201 1.246 0.00 0.00 O+0 HETATM 20 C UNK 0 -11.056 0.839 -0.232 0.00 0.00 C+0 HETATM 21 O UNK 0 -11.148 0.006 0.871 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.947 -1.075 1.405 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.268 -1.479 1.967 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.791 -1.605 2.274 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.553 -1.277 1.485 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.768 -1.693 0.191 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.610 -3.097 0.289 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.546 -3.594 -1.002 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.225 -3.152 0.967 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.345 -2.006 1.904 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.637 -1.677 2.840 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.182 -2.878 -0.045 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.037 -2.241 0.331 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.067 -3.858 -1.133 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.760 -5.079 -0.818 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.932 -5.594 0.200 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.240 -4.829 1.243 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.657 -6.700 0.897 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.381 -7.986 0.825 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.229 -8.932 1.600 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.474 -9.656 2.524 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.277 -8.559 0.013 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.600 -9.943 -0.462 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.182 -7.587 -1.176 0.00 0.00 C+0 HETATM 45 C UNK 0 0.246 -6.280 -0.527 0.00 0.00 C+0 HETATM 46 O UNK 0 1.236 -6.628 0.383 0.00 0.00 O+0 HETATM 47 C UNK 0 2.430 -6.077 0.022 0.00 0.00 C+0 HETATM 48 O UNK 0 3.381 -7.124 -0.008 0.00 0.00 O+0 HETATM 49 C UNK 0 2.311 -5.438 -1.305 0.00 0.00 C+0 HETATM 50 C UNK 0 0.854 -5.364 -1.514 0.00 0.00 C+0 HETATM 51 O UNK 0 0.293 -4.688 -2.329 0.00 0.00 O+0 HETATM 52 C UNK 0 2.988 -4.097 -1.449 0.00 0.00 C+0 HETATM 53 O UNK 0 2.057 -3.137 -1.161 0.00 0.00 O+0 HETATM 54 C UNK 0 4.277 -3.993 -0.762 0.00 0.00 C+0 HETATM 55 C UNK 0 5.491 -4.654 -1.362 0.00 0.00 C+0 HETATM 56 C UNK 0 4.473 -3.354 0.374 0.00 0.00 C+0 HETATM 57 C UNK 0 3.722 -2.177 0.746 0.00 0.00 C+0 HETATM 58 C UNK 0 3.585 -1.167 -0.088 0.00 0.00 C+0 HETATM 59 C UNK 0 4.654 -0.664 -0.976 0.00 0.00 C+0 HETATM 60 C UNK 0 4.383 -0.974 -2.430 0.00 0.00 C+0 HETATM 61 C UNK 0 6.025 -1.027 -0.582 0.00 0.00 C+0 HETATM 62 C UNK 0 7.031 -0.255 -0.973 0.00 0.00 C+0 HETATM 63 C UNK 0 8.418 -0.625 -0.575 0.00 0.00 C+0 HETATM 64 O UNK 0 9.033 0.368 0.185 0.00 0.00 O+0 HETATM 65 C UNK 0 10.309 0.032 0.560 0.00 0.00 C+0 HETATM 66 O UNK 0 10.490 -0.017 1.936 0.00 0.00 O+0 HETATM 67 C UNK 0 11.793 -0.253 2.300 0.00 0.00 C+0 HETATM 68 C UNK 0 11.872 -1.346 3.374 0.00 0.00 C+0 HETATM 69 O UNK 0 13.195 -1.572 3.728 0.00 0.00 O+0 HETATM 70 C UNK 0 12.693 -0.697 1.183 0.00 0.00 C+0 HETATM 71 O UNK 0 13.983 -0.810 1.699 0.00 0.00 O+0 HETATM 72 C UNK 0 12.723 0.357 0.122 0.00 0.00 C+0 HETATM 73 O UNK 0 13.735 1.277 0.311 0.00 0.00 O+0 HETATM 74 C UNK 0 11.353 0.984 0.021 0.00 0.00 C+0 HETATM 75 O UNK 0 11.303 2.221 0.662 0.00 0.00 O+0 HETATM 76 C UNK 0 6.884 0.979 -1.787 0.00 0.00 C+0 HETATM 77 C UNK 0 7.335 0.805 -3.218 0.00 0.00 C+0 HETATM 78 C UNK 0 5.533 1.589 -1.693 0.00 0.00 C+0 HETATM 79 C UNK 0 4.559 0.859 -0.853 0.00 0.00 C+0 HETATM 80 O UNK 0 4.829 1.148 0.505 0.00 0.00 O+0 HETATM 81 C UNK 0 4.098 2.298 0.811 0.00 0.00 C+0 HETATM 82 O UNK 0 4.005 2.359 2.201 0.00 0.00 O+0 HETATM 83 C UNK 0 2.761 2.002 0.172 0.00 0.00 C+0 HETATM 84 C UNK 0 3.176 1.326 -1.069 0.00 0.00 C+0 HETATM 85 O UNK 0 2.525 1.175 -2.078 0.00 0.00 O+0 HETATM 86 C UNK 0 2.007 3.321 -0.176 0.00 0.00 C+0 HETATM 87 O UNK 0 1.105 2.851 -1.146 0.00 0.00 O+0 HETATM 88 C UNK 0 1.376 3.720 1.078 0.00 0.00 C+0 HETATM 89 C UNK 0 1.281 4.993 1.379 0.00 0.00 C+0 HETATM 90 C UNK 0 0.840 5.972 0.382 0.00 0.00 C+0 HETATM 91 C UNK 0 1.706 6.141 -0.842 0.00 0.00 C+0 HETATM 92 C UNK 0 0.963 7.285 1.071 0.00 0.00 C+0 HETATM 93 C UNK 0 0.030 8.068 1.504 0.00 0.00 C+0 HETATM 94 C UNK 0 0.324 9.323 2.159 0.00 0.00 C+0 HETATM 95 O UNK 0 1.500 9.714 2.339 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.391 7.682 1.318 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.291 8.909 1.208 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.426 7.024 -0.050 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.567 5.782 -0.080 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.644 5.340 -1.405 0.00 0.00 O+0 HETATM 101 C UNK 0 -1.817 4.606 -1.539 0.00 0.00 C+0 HETATM 102 O UNK 0 -2.877 5.326 -2.035 0.00 0.00 O+0 HETATM 103 C UNK 0 -2.050 3.925 -0.244 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.298 4.759 0.720 0.00 0.00 C+0 HETATM 105 O UNK 0 -1.304 4.607 1.907 0.00 0.00 O+0 HETATM 106 C UNK 0 -3.468 3.700 0.152 0.00 0.00 C+0 HETATM 107 O UNK 0 -4.201 4.826 0.426 0.00 0.00 O+0 HETATM 108 H UNK 0 -5.434 4.583 -1.359 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.121 2.914 -1.727 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.862 3.578 -2.784 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.483 1.167 -1.929 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.144 0.329 -0.870 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.204 0.915 1.546 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.114 0.329 2.748 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.543 2.049 1.400 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.622 1.129 2.024 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.686 2.303 1.094 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.930 2.386 0.644 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.285 1.869 -2.497 0.00 0.00 H+0 HETATM 120 H UNK 0 -11.678 4.133 -3.415 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.212 4.742 -2.483 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.376 2.878 -4.657 0.00 0.00 H+0 HETATM 123 H UNK 0 -12.852 3.451 -1.308 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.145 4.535 0.457 0.00 0.00 H+0 HETATM 125 H UNK 0 -13.131 1.378 -0.470 0.00 0.00 H+0 HETATM 126 H UNK 0 -13.065 1.773 1.702 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.148 0.317 -1.186 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.511 0.454 1.666 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.852 -1.458 0.367 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.707 -0.786 2.695 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.995 -1.676 1.131 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.211 -2.473 2.500 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.807 -0.941 3.180 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.918 -2.639 2.561 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.386 -3.589 0.861 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.488 -2.863 -1.692 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.146 -4.071 1.530 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.676 -2.005 -0.611 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.006 -2.050 1.276 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.224 -3.644 -2.208 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.229 -5.865 -1.461 0.00 0.00 H+0 HETATM 142 H UNK 0 0.285 -5.649 1.862 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.822 -4.350 2.030 0.00 0.00 H+0 HETATM 144 H UNK 0 0.660 -4.278 0.893 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.520 -6.380 1.539 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.012 -8.399 2.185 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.792 -9.622 0.912 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.922 -10.473 2.800 0.00 0.00 H+0 HETATM 149 H UNK 0 0.646 -8.521 0.616 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.556 -10.616 0.416 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.608 -9.937 -0.923 0.00 0.00 H+0 HETATM 152 H UNK 0 0.187 -10.265 -1.159 0.00 0.00 H+0 HETATM 153 H UNK 0 0.586 -7.900 -1.879 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.159 -7.563 -1.647 0.00 0.00 H+0 HETATM 155 H UNK 0 2.773 -5.408 0.831 0.00 0.00 H+0 HETATM 156 H UNK 0 3.452 -7.403 0.959 0.00 0.00 H+0 HETATM 157 H UNK 0 2.701 -6.167 -2.073 0.00 0.00 H+0 HETATM 158 H UNK 0 3.212 -3.999 -2.556 0.00 0.00 H+0 HETATM 159 H UNK 0 1.609 -2.745 -1.949 0.00 0.00 H+0 HETATM 160 H UNK 0 6.138 -5.051 -0.565 0.00 0.00 H+0 HETATM 161 H UNK 0 5.159 -5.481 -2.003 0.00 0.00 H+0 HETATM 162 H UNK 0 5.987 -3.902 -2.000 0.00 0.00 H+0 HETATM 163 H UNK 0 5.226 -3.767 1.035 0.00 0.00 H+0 HETATM 164 H UNK 0 3.248 -2.070 1.725 0.00 0.00 H+0 HETATM 165 H UNK 0 2.620 -0.656 -0.142 0.00 0.00 H+0 HETATM 166 H UNK 0 3.262 -1.095 -2.512 0.00 0.00 H+0 HETATM 167 H UNK 0 4.620 -0.162 -3.124 0.00 0.00 H+0 HETATM 168 H UNK 0 4.806 -1.951 -2.736 0.00 0.00 H+0 HETATM 169 H UNK 0 6.313 -1.889 0.018 0.00 0.00 H+0 HETATM 170 H UNK 0 9.055 -0.787 -1.478 0.00 0.00 H+0 HETATM 171 H UNK 0 8.444 -1.557 0.041 0.00 0.00 H+0 HETATM 172 H UNK 0 10.610 -0.988 0.179 0.00 0.00 H+0 HETATM 173 H UNK 0 12.283 0.639 2.775 0.00 0.00 H+0 HETATM 174 H UNK 0 11.330 -1.020 4.272 0.00 0.00 H+0 HETATM 175 H UNK 0 11.455 -2.294 2.998 0.00 0.00 H+0 HETATM 176 H UNK 0 13.663 -0.766 4.022 0.00 0.00 H+0 HETATM 177 H UNK 0 12.425 -1.697 0.779 0.00 0.00 H+0 HETATM 178 H UNK 0 14.656 -0.946 0.973 0.00 0.00 H+0 HETATM 179 H UNK 0 12.930 -0.182 -0.849 0.00 0.00 H+0 HETATM 180 H UNK 0 14.130 1.529 -0.563 0.00 0.00 H+0 HETATM 181 H UNK 0 11.143 1.165 -1.052 0.00 0.00 H+0 HETATM 182 H UNK 0 10.620 2.826 0.301 0.00 0.00 H+0 HETATM 183 H UNK 0 7.614 1.723 -1.345 0.00 0.00 H+0 HETATM 184 H UNK 0 8.216 1.383 -3.489 0.00 0.00 H+0 HETATM 185 H UNK 0 7.565 -0.264 -3.452 0.00 0.00 H+0 HETATM 186 H UNK 0 6.510 1.109 -3.902 0.00 0.00 H+0 HETATM 187 H UNK 0 5.110 1.757 -2.720 0.00 0.00 H+0 HETATM 188 H UNK 0 5.580 2.642 -1.275 0.00 0.00 H+0 HETATM 189 H UNK 0 4.540 3.216 0.381 0.00 0.00 H+0 HETATM 190 H UNK 0 3.585 3.243 2.410 0.00 0.00 H+0 HETATM 191 H UNK 0 2.086 1.447 0.820 0.00 0.00 H+0 HETATM 192 H UNK 0 2.817 3.927 -0.561 0.00 0.00 H+0 HETATM 193 H UNK 0 0.665 2.058 -0.732 0.00 0.00 H+0 HETATM 194 H UNK 0 0.983 2.938 1.768 0.00 0.00 H+0 HETATM 195 H UNK 0 1.545 5.267 2.420 0.00 0.00 H+0 HETATM 196 H UNK 0 1.416 7.169 -1.253 0.00 0.00 H+0 HETATM 197 H UNK 0 1.458 5.495 -1.687 0.00 0.00 H+0 HETATM 198 H UNK 0 2.777 6.282 -0.625 0.00 0.00 H+0 HETATM 199 H UNK 0 2.003 7.625 1.228 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.479 9.945 2.504 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.792 7.057 2.113 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.276 8.557 0.803 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.900 9.627 0.457 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.505 9.364 2.190 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.457 6.810 -0.290 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.970 7.772 -0.759 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.583 3.828 -2.327 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.668 5.648 -2.932 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.543 2.937 -0.262 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.434 3.113 1.110 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.891 4.685 1.116 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 1 3 106 CONECT 3 2 4 111 CONECT 4 3 5 112 CONECT 5 4 6 113 CONECT 6 5 7 25 114 CONECT 7 6 8 115 CONECT 8 7 9 22 CONECT 9 8 10 116 117 CONECT 10 9 11 CONECT 11 10 12 20 118 CONECT 12 11 13 CONECT 13 12 14 16 119 CONECT 14 13 15 120 121 CONECT 15 14 122 CONECT 16 13 17 18 123 CONECT 17 16 124 CONECT 18 16 19 20 125 CONECT 19 18 126 CONECT 20 18 21 11 127 CONECT 21 20 128 CONECT 22 8 23 24 129 CONECT 23 22 130 131 132 CONECT 24 22 25 133 134 CONECT 25 24 26 6 30 CONECT 26 25 27 CONECT 27 26 28 29 135 CONECT 28 27 136 CONECT 29 27 30 32 137 CONECT 30 29 31 25 CONECT 31 30 CONECT 32 29 33 34 138 CONECT 33 32 139 CONECT 34 32 35 140 CONECT 35 34 36 141 CONECT 36 35 37 38 45 CONECT 37 36 142 143 144 CONECT 38 36 39 145 CONECT 39 38 40 42 CONECT 40 39 41 146 147 CONECT 41 40 148 CONECT 42 39 43 44 149 CONECT 43 42 150 151 152 CONECT 44 42 45 153 154 CONECT 45 44 46 36 50 CONECT 46 45 47 CONECT 47 46 48 49 155 CONECT 48 47 156 CONECT 49 47 50 52 157 CONECT 50 49 51 45 CONECT 51 50 CONECT 52 49 53 54 158 CONECT 53 52 159 CONECT 54 52 55 56 CONECT 55 54 160 161 162 CONECT 56 54 57 163 CONECT 57 56 58 164 CONECT 58 57 59 165 CONECT 59 58 60 61 79 CONECT 60 59 166 167 168 CONECT 61 59 62 169 CONECT 62 61 63 76 CONECT 63 62 64 170 171 CONECT 64 63 65 CONECT 65 64 66 74 172 CONECT 66 65 67 CONECT 67 66 68 70 173 CONECT 68 67 69 174 175 CONECT 69 68 176 CONECT 70 67 71 72 177 CONECT 71 70 178 CONECT 72 70 73 74 179 CONECT 73 72 180 CONECT 74 72 75 65 181 CONECT 75 74 182 CONECT 76 62 77 78 183 CONECT 77 76 184 185 186 CONECT 78 76 79 187 188 CONECT 79 78 80 59 84 CONECT 80 79 81 CONECT 81 80 82 83 189 CONECT 82 81 190 CONECT 83 81 84 86 191 CONECT 84 83 85 79 CONECT 85 84 CONECT 86 83 87 88 192 CONECT 87 86 193 CONECT 88 86 89 194 CONECT 89 88 90 195 CONECT 90 89 91 92 99 CONECT 91 90 196 197 198 CONECT 92 90 93 199 CONECT 93 92 94 96 CONECT 94 93 95 200 CONECT 95 94 CONECT 96 93 97 98 201 CONECT 97 96 202 203 204 CONECT 98 96 99 205 206 CONECT 99 98 100 90 104 CONECT 100 99 101 CONECT 101 100 102 103 207 CONECT 102 101 208 CONECT 103 101 104 106 209 CONECT 104 103 105 99 CONECT 105 104 CONECT 106 103 107 2 210 CONECT 107 106 211 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 3 CONECT 112 4 CONECT 113 5 CONECT 114 6 CONECT 115 7 CONECT 116 9 CONECT 117 9 CONECT 118 11 CONECT 119 13 CONECT 120 14 CONECT 121 14 CONECT 122 15 CONECT 123 16 CONECT 124 17 CONECT 125 18 CONECT 126 19 CONECT 127 20 CONECT 128 21 CONECT 129 22 CONECT 130 23 CONECT 131 23 CONECT 132 23 CONECT 133 24 CONECT 134 24 CONECT 135 27 CONECT 136 28 CONECT 137 29 CONECT 138 32 CONECT 139 33 CONECT 140 34 CONECT 141 35 CONECT 142 37 CONECT 143 37 CONECT 144 37 CONECT 145 38 CONECT 146 40 CONECT 147 40 CONECT 148 41 CONECT 149 42 CONECT 150 43 CONECT 151 43 CONECT 152 43 CONECT 153 44 CONECT 154 44 CONECT 155 47 CONECT 156 48 CONECT 157 49 CONECT 158 52 CONECT 159 53 CONECT 160 55 CONECT 161 55 CONECT 162 55 CONECT 163 56 CONECT 164 57 CONECT 165 58 CONECT 166 60 CONECT 167 60 CONECT 168 60 CONECT 169 61 CONECT 170 63 CONECT 171 63 CONECT 172 65 CONECT 173 67 CONECT 174 68 CONECT 175 68 CONECT 176 69 CONECT 177 70 CONECT 178 71 CONECT 179 72 CONECT 180 73 CONECT 181 74 CONECT 182 75 CONECT 183 76 CONECT 184 77 CONECT 185 77 CONECT 186 77 CONECT 187 78 CONECT 188 78 CONECT 189 81 CONECT 190 82 CONECT 191 83 CONECT 192 86 CONECT 193 87 CONECT 194 88 CONECT 195 89 CONECT 196 91 CONECT 197 91 CONECT 198 91 CONECT 199 92 CONECT 200 94 CONECT 201 96 CONECT 202 97 CONECT 203 97 CONECT 204 97 CONECT 205 98 CONECT 206 98 CONECT 207 101 CONECT 208 102 CONECT 209 103 CONECT 210 106 CONECT 211 107 MASTER 0 0 0 0 0 0 0 0 211 0 442 0 END SMILES for NP0004749 (Quartromicin A2)[H]OC([H])([H])C1=C([H])[C@@]2(\C([H])=C([H])/[C@]([H])(O[H])[C@@]3([H])C(=O)[C@@]4(O[C@@]3([H])O[H])C([H])([H])[C@]([H])(C(=C([H])[C@]4([H])\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]([H])(O[H])[C@]3([H])C(=O)[C@@]4(O[C@]3([H])O[H])C([H])([H])[C@@]([H])(C(C([H])=O)=C([H])[C@]4(\C([H])=C([H])/[C@]([H])(O[H])[C@@]3([H])C(=O)[C@]4(O[C@]3([H])O[H])C([H])([H])[C@@]([H])(C(=C([H])[C@]4(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]([H])(O[H])[C@]3([H])C(=O)[C@]2(O[C@@]3([H])O[H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0004749 (Quartromicin A2)InChI=1S/C77H104O30/c1-34-12-10-14-44-20-40(32-100-69-59(90)57(88)55(86)47(30-80)102-69)36(3)21-74(44)61(92)49(65(96)104-74)45(82)15-18-72(8)25-41(28-78)38(5)23-77(72)64(95)52(68(99)107-77)54(85)35(2)13-11-17-71(7)27-43(33-101-70-60(91)58(89)56(87)48(31-81)103-70)39(6)24-75(71)62(93)50(66(97)105-75)46(83)16-19-73(9)26-42(29-79)37(4)22-76(73)63(94)51(53(34)84)67(98)106-76/h10-20,25-27,29,36-39,44-60,65-70,78,80-91,96-99H,21-24,28,30-33H2,1-9H3/b14-10-,17-11-,18-15-,19-16-,34-12-,35-13-/t36-,37+,38+,39+,44+,45+,46+,47-,48+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,65-,66+,67+,68-,69+,70-,71-,72+,73-,74-,75-,76+,77-/m1/s1 3D Structure for NP0004749 (Quartromicin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H104O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1509.6490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1508.66124 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,6R,7Z,9S,10R,11S,13S,15S,18R,19Z,21Z,23R,24S,25R,27S,29S,32S,33Z,36R,37R,39R,41R,44S,45Z,47Z,49R,50S,51S)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-16-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-42-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-12,26,38,52-tetraoxanonacyclo[48.2.1.1^{10,13}.1^{24,27}.1^{36,39}.0^{1,6}.0^{13,18}.0^{27,32}.0^{39,44}]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,6R,7Z,9S,10R,11S,13S,15S,18R,19Z,21Z,23R,24S,25R,27S,29S,32S,33Z,36R,37R,39R,41R,44S,45Z,47Z,49R,50S,51S)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-16-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-42-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-12,26,38,52-tetraoxanonacyclo[48.2.1.1^{10,13}.1^{24,27}.1^{36,39}.0^{1,6}.0^{13,18}.0^{27,32}.0^{39,44}]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1CC23OC(O)C(C(O)\C=C/C4(C)C=C(CO)C(C)CC44OC(O)C(C(O)\C(C)=C/C=C\C5(C)C=C(COC6OC(CO)C(O)C(O)C6O)C(C)CC55OC(O)C(C(O)\C=C/C6(C)C=C(C=O)C(C)CC66OC(O)C(C(O)\C(C)=C/C=C\C2C=C1COC1OC(CO)C(O)C(O)C1O)C6=O)C5=O)C4=O)C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H104O30/c1-34-12-10-14-44-20-40(32-100-69-59(90)57(88)55(86)47(30-80)102-69)36(3)21-74(44)61(92)49(65(96)104-74)45(82)15-18-72(8)25-41(28-78)38(5)23-77(72)64(95)52(68(99)107-77)54(85)35(2)13-11-17-71(7)27-43(33-101-70-60(91)58(89)56(87)48(31-81)103-70)39(6)24-75(71)62(93)50(66(97)105-75)46(83)16-19-73(9)26-42(29-79)37(4)22-76(73)63(94)51(53(34)84)67(98)106-76/h10-20,25-27,29,36-39,44-60,65-70,78,80-91,96-99H,21-24,28,30-33H2,1-9H3/b14-10-,17-11-,18-15-,19-16-,34-12-,35-13- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IPNHJDRWAPDVOK-SCKGKRSMSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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