Showing NP-Card for calendulaglycoside B 6'-O-n-butyl ester (NP0032531)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:18:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032531 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | calendulaglycoside B 6'-O-n-butyl ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL510256 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. calendulaglycoside B 6'-O-n-butyl ester is found in Calendula officinalis. calendulaglycoside B 6'-O-n-butyl ester was first documented in 2006 (Ukiya, M., et al.). Based on a literature review very few articles have been published on CHEMBL510256. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032531 (calendulaglycoside B 6'-O-n-butyl ester)
Mrv1652306202101183D
155162 0 0 0 0 999 V2000
0.2041 5.9735 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 6.7634 1.7409 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1289 6.8654 2.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8551 5.5467 3.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4617 5.1045 1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 3.9530 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 3.3316 2.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 3.5935 0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9027 3.6773 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 2.5289 -0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3237 2.3234 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 1.5473 0.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0206 2.4597 -0.0848 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3216 1.6829 -0.2781 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7633 0.8478 0.9617 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2570 1.8483 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 -0.0172 1.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9520 -0.9554 2.5916 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0072 -1.9579 2.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2857 -1.3242 1.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1253 -0.7583 2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 -0.1720 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1587 0.4954 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3109 -0.4348 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3606 -1.7404 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6384 -2.5273 -0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5537 -3.1653 -1.7285 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7979 -3.9864 -2.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0163 -3.0702 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5101 -4.7149 -3.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0844 -5.0352 -1.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2175 -4.4298 0.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0249 -3.5393 0.7883 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5102 -2.8303 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -3.2116 3.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2561 -1.7315 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 -4.4163 1.1295 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6065 -3.5882 1.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1623 -2.4335 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3348 -3.0926 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.7522 1.6531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9710 -0.2674 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 1.6592 2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 1.2805 -1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7748 1.0052 -2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 -0.3965 -2.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3361 -0.8326 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -2.2385 -2.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7977 -2.6592 -1.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6234 -4.0712 -1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2035 -2.5537 -3.9999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0495 -3.9564 -4.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -2.0704 -4.5766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5258 -2.2667 -5.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.5961 -4.2425 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0483 -0.1951 -4.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 1.4787 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9482 0.1511 -0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3590 0.0649 -0.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9081 -0.1110 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -1.3741 1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1710 -1.4510 1.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0376 -2.5949 2.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0285 -2.5774 0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6104 -3.8475 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5286 -2.4540 -1.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1314 -2.7751 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8162 -1.0616 -1.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2272 -0.9383 -1.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5435 2.2345 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9314 2.4782 0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 5.9737 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 4.9336 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 6.4142 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 7.7774 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3437 6.3171 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 7.2634 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 7.5905 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 5.7134 3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 4.7826 3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 4.3804 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 2.7626 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 0.8147 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 2.9552 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 3.2812 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 2.3922 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 1.0170 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 2.0922 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 1.4932 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 2.8129 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -0.6898 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -0.4057 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -1.5417 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 -2.6044 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 -2.6099 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 -1.5049 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.0665 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 -0.3988 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.6848 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 0.9654 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 1.2916 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1722 0.0269 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4517 -1.7923 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3819 -2.3772 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 -3.8240 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8921 -3.6525 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2969 -2.5150 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8144 -2.3348 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3699 -5.3169 -3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2882 -4.0019 -4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6504 -5.3881 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2830 -5.7849 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0048 -5.5837 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3559 -5.2430 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1501 -3.8518 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -1.4261 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0578 -5.1409 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.0144 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -4.2694 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 -3.2136 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -3.4716 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -2.4105 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 -3.9662 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 -1.0106 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.2307 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -0.8013 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 1.1165 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 2.0331 3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 2.5384 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 0.4184 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.9512 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -2.7999 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -2.3154 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 -2.1983 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 -4.3967 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -2.0478 -4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 -4.0801 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 -2.6832 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 -1.7984 -6.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.0206 -4.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 0.7202 -4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 2.0203 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7829 1.0012 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -1.4188 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 -1.5310 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 -0.5550 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -2.5383 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1253 -2.5914 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1663 -3.6916 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0373 -3.2111 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 -3.6315 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2956 -0.9506 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6622 -0.6557 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 1.6085 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3250 1.6290 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
28 27 1 0 0 0 0
12 11 1 0 0 0 0
15 14 1 0 0 0 0
41 42 1 1 0 0 0
15 17 1 0 0 0 0
15 16 1 1 0 0 0
9 10 1 0 0 0 0
20 21 1 1 0 0 0
26103 1 6 0 0 0
70 71 1 0 0 0 0
33 34 1 1 0 0 0
57 58 1 0 0 0 0
28 29 1 6 0 0 0
15 22 1 0 0 0 0
41 43 1 0 0 0 0
17 18 1 0 0 0 0
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39 40 1 6 0 0 0
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6 7 2 0 0 0 0
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2 1 1 0 0 0 0
26 33 1 0 0 0 0
57 70 1 0 0 0 0
70 8 1 0 0 0 0
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13 14 1 0 0 0 0
12 41 1 0 0 0 0
41 17 1 0 0 0 0
26 27 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
59 68 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
64 61 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
31 28 1 0 0 0 0
62 63 1 0 0 0 0
8 6 1 0 0 0 0
10 11 1 0 0 0 0
48 49 1 0 0 0 0
46 45 1 0 0 0 0
61 62 1 0 0 0 0
59 58 1 0 0 0 0
10 82 1 6 0 0 0
70154 1 1 0 0 0
71155 1 0 0 0 0
57142 1 6 0 0 0
44130 1 1 0 0 0
8 81 1 6 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
12 83 1 6 0 0 0
14 86 1 0 0 0 0
14 87 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
24102 1 0 0 0 0
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16 88 1 0 0 0 0
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63147 1 0 0 0 0
M END
3D MOL for NP0032531 (calendulaglycoside B 6'-O-n-butyl ester)
RDKit 3D
155162 0 0 0 0 0 0 0 0999 V2000
0.2041 5.9735 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 6.7634 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1289 6.8654 2.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 5.5467 3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4617 5.1045 1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 3.9530 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 3.3316 2.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 3.5935 0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9027 3.6773 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 2.5289 -0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3237 2.3234 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 1.5473 0.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0206 2.4597 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 1.6829 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 0.8478 0.9617 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2570 1.8483 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 -0.0172 1.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9520 -0.9554 2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 -1.9579 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 -1.3242 1.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1253 -0.7583 2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 -0.1720 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1587 0.4954 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 -0.4348 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3606 -1.7404 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6384 -2.5273 -0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5537 -3.1653 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7979 -3.9864 -2.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0163 -3.0702 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5101 -4.7149 -3.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0844 -5.0352 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2175 -4.4298 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0249 -3.5393 0.7883 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5102 -2.8303 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -3.2116 3.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2561 -1.7315 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 -4.4163 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 -3.5882 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -2.4335 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3348 -3.0926 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.7522 1.6531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9710 -0.2674 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 1.6592 2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 1.2805 -1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7748 1.0052 -2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 -0.3965 -2.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3361 -0.8326 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -2.2385 -2.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7977 -2.6592 -1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -4.0712 -1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2035 -2.5537 -3.9999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0495 -3.9564 -4.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3919 1.4787 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9482 0.1511 -0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3590 0.0649 -0.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9081 -0.1110 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -1.3741 1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1710 -1.4510 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6104 -3.8475 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5435 2.2345 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9314 2.4782 0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 5.9737 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 4.9336 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 6.4142 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2285 2.9552 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 3.2812 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 2.3922 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 1.0170 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 2.0922 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 1.4932 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 2.8129 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -0.6898 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -0.4057 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -1.5417 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 -2.6044 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 -2.6099 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 -1.5049 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.0665 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 -0.3988 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.6848 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 0.9654 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 1.2916 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1722 0.0269 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4517 -1.7923 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3819 -2.3772 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 -3.8240 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8921 -3.6525 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2969 -2.5150 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8144 -2.3348 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3699 -5.3169 -3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2882 -4.0019 -4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6504 -5.3881 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2830 -5.7849 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0048 -5.5837 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3559 -5.2430 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1501 -3.8518 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -1.4261 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0578 -5.1409 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.0144 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -4.2694 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 -3.2136 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -3.4716 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -2.4105 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 -3.9662 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 -1.0106 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.2307 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -0.8013 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 1.1165 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 2.0331 3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 2.5384 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 0.4184 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.9512 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -2.7999 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -2.3154 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 -2.1983 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3639 -2.6832 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 -1.7984 -6.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.0206 -4.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 0.7202 -4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 2.0203 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7829 1.0012 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -1.4188 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 -1.5310 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 -0.5550 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -2.5383 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1253 -2.5914 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1663 -3.6916 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0373 -3.2111 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 -3.6315 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6622 -0.6557 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 1.6085 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3250 1.6290 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
28 27 1 0
12 11 1 0
15 14 1 0
41 42 1 1
15 17 1 0
15 16 1 1
9 10 1 0
20 21 1 1
26103 1 6
70 71 1 0
33 34 1 1
57 58 1 0
28 29 1 6
15 22 1 0
41 43 1 0
17 18 1 0
17 91 1 6
18 19 1 0
22 99 1 6
19 20 1 0
39 40 1 6
22 20 1 0
28 30 1 0
44 45 1 0
34 35 2 0
34 36 1 0
6 7 2 0
22 23 1 0
20 39 1 0
25 24 2 0
24 23 1 0
25 39 1 0
10 44 1 0
6 5 1 0
13 12 1 0
46 55 1 0
55 53 1 0
53 51 1 0
51 48 1 0
48 47 1 0
47 46 1 0
51 52 1 0
53 54 1 0
55 56 1 0
44 57 1 0
49 50 1 0
25 26 1 0
5 4 1 0
39 38 1 0
4 3 1 0
38 37 1 0
3 2 1 0
37 33 1 0
2 1 1 0
26 33 1 0
57 70 1 0
70 8 1 0
8 9 1 0
13 14 1 0
12 41 1 0
41 17 1 0
26 27 1 0
33 32 1 0
32 31 1 0
59 68 1 0
68 66 1 0
66 64 1 0
64 61 1 0
61 60 1 0
60 59 1 0
64 65 1 0
66 67 1 0
68 69 1 0
31 28 1 0
62 63 1 0
8 6 1 0
10 11 1 0
48 49 1 0
46 45 1 0
61 62 1 0
59 58 1 0
10 82 1 6
70154 1 1
71155 1 0
57142 1 6
44130 1 1
8 81 1 6
13 84 1 0
13 85 1 0
12 83 1 6
14 86 1 0
14 87 1 0
18 92 1 0
18 93 1 0
19 94 1 0
19 95 1 0
24102 1 0
23100 1 0
23101 1 0
38119 1 0
38120 1 0
37117 1 0
37118 1 0
32114 1 0
32115 1 0
31112 1 0
31113 1 0
27104 1 0
27105 1 0
42124 1 0
42125 1 0
42126 1 0
16 88 1 0
16 89 1 0
16 90 1 0
21 96 1 0
21 97 1 0
21 98 1 0
29106 1 0
29107 1 0
29108 1 0
43127 1 0
43128 1 0
43129 1 0
40121 1 0
40122 1 0
40123 1 0
30109 1 0
30110 1 0
30111 1 0
36116 1 0
46131 1 1
51136 1 6
52137 1 0
53138 1 1
54139 1 0
55140 1 6
56141 1 0
49133 1 0
49134 1 0
48132 1 1
50135 1 0
4 79 1 0
4 80 1 0
3 77 1 0
3 78 1 0
2 75 1 0
2 76 1 0
1 72 1 0
1 73 1 0
1 74 1 0
59143 1 6
64148 1 6
65149 1 0
66150 1 6
67151 1 0
68152 1 6
69153 1 0
62145 1 0
62146 1 0
61144 1 1
63147 1 0
M END
3D SDF for NP0032531 (calendulaglycoside B 6'-O-n-butyl ester)
Mrv1652306202101183D
155162 0 0 0 0 999 V2000
0.2041 5.9735 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 6.7634 1.7409 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1289 6.8654 2.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8551 5.5467 3.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4617 5.1045 1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 3.9530 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 3.3316 2.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 3.5935 0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9027 3.6773 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 2.5289 -0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3237 2.3234 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 1.5473 0.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0206 2.4597 -0.0848 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3216 1.6829 -0.2781 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7633 0.8478 0.9617 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2570 1.8483 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 -0.0172 1.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9520 -0.9554 2.5916 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0072 -1.9579 2.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2857 -1.3242 1.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1253 -0.7583 2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 -0.1720 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1587 0.4954 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3109 -0.4348 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3606 -1.7404 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6384 -2.5273 -0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5537 -3.1653 -1.7285 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7979 -3.9864 -2.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0163 -3.0702 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5101 -4.7149 -3.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0844 -5.0352 -1.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2175 -4.4298 0.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0249 -3.5393 0.7883 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5102 -2.8303 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -3.2116 3.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2561 -1.7315 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 -4.4163 1.1295 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6065 -3.5882 1.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1623 -2.4335 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3348 -3.0926 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.7522 1.6531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9710 -0.2674 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 1.6592 2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 1.2805 -1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7748 1.0052 -2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 -0.3965 -2.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3361 -0.8326 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -2.2385 -2.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7977 -2.6592 -1.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6234 -4.0712 -1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2035 -2.5537 -3.9999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0495 -3.9564 -4.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -2.0704 -4.5766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5258 -2.2667 -5.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.5961 -4.2425 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0483 -0.1951 -4.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 1.4787 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9482 0.1511 -0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3590 0.0649 -0.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9081 -0.1110 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -1.3741 1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1710 -1.4510 1.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0376 -2.5949 2.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0285 -2.5774 0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6104 -3.8475 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5286 -2.4540 -1.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1314 -2.7751 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8162 -1.0616 -1.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2272 -0.9383 -1.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5435 2.2345 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9314 2.4782 0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 5.9737 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 4.9336 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 6.4142 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 7.7774 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3437 6.3171 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 7.2634 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 7.5905 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 5.7134 3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 4.7826 3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 4.3804 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 2.7626 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 0.8147 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 2.9552 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 3.2812 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 2.3922 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 1.0170 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 2.0922 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 1.4932 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 2.8129 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -0.6898 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -0.4057 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -1.5417 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 -2.6044 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 -2.6099 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 -1.5049 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.0665 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 -0.3988 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.6848 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 0.9654 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 1.2916 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1722 0.0269 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4517 -1.7923 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3819 -2.3772 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 -3.8240 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8921 -3.6525 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2969 -2.5150 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8144 -2.3348 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3699 -5.3169 -3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2882 -4.0019 -4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6504 -5.3881 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2830 -5.7849 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0048 -5.5837 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3559 -5.2430 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1501 -3.8518 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -1.4261 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0578 -5.1409 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.0144 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -4.2694 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 -3.2136 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -3.4716 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -2.4105 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 -3.9662 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 -1.0106 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.2307 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -0.8013 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 1.1165 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 2.0331 3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 2.5384 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 0.4184 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.9512 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -2.7999 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -2.3154 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 -2.1983 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 -4.3967 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -2.0478 -4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 -4.0801 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 -2.6832 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 -1.7984 -6.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.0206 -4.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 0.7202 -4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 2.0203 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7829 1.0012 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -1.4188 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 -1.5310 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 -0.5550 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -2.5383 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1253 -2.5914 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1663 -3.6916 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0373 -3.2111 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 -3.6315 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2956 -0.9506 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6622 -0.6557 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 1.6085 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3250 1.6290 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
28 27 1 0 0 0 0
12 11 1 0 0 0 0
15 14 1 0 0 0 0
41 42 1 1 0 0 0
15 17 1 0 0 0 0
15 16 1 1 0 0 0
9 10 1 0 0 0 0
20 21 1 1 0 0 0
26103 1 6 0 0 0
70 71 1 0 0 0 0
33 34 1 1 0 0 0
57 58 1 0 0 0 0
28 29 1 6 0 0 0
15 22 1 0 0 0 0
41 43 1 0 0 0 0
17 18 1 0 0 0 0
17 91 1 6 0 0 0
18 19 1 0 0 0 0
22 99 1 6 0 0 0
19 20 1 0 0 0 0
39 40 1 6 0 0 0
22 20 1 0 0 0 0
28 30 1 0 0 0 0
44 45 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
6 7 2 0 0 0 0
22 23 1 0 0 0 0
20 39 1 0 0 0 0
25 24 2 0 0 0 0
24 23 1 0 0 0 0
25 39 1 0 0 0 0
10 44 1 0 0 0 0
6 5 1 0 0 0 0
13 12 1 0 0 0 0
46 55 1 0 0 0 0
55 53 1 0 0 0 0
53 51 1 0 0 0 0
51 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
44 57 1 0 0 0 0
49 50 1 0 0 0 0
25 26 1 0 0 0 0
5 4 1 0 0 0 0
39 38 1 0 0 0 0
4 3 1 0 0 0 0
38 37 1 0 0 0 0
3 2 1 0 0 0 0
37 33 1 0 0 0 0
2 1 1 0 0 0 0
26 33 1 0 0 0 0
57 70 1 0 0 0 0
70 8 1 0 0 0 0
8 9 1 0 0 0 0
13 14 1 0 0 0 0
12 41 1 0 0 0 0
41 17 1 0 0 0 0
26 27 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
59 68 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
64 61 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
31 28 1 0 0 0 0
62 63 1 0 0 0 0
8 6 1 0 0 0 0
10 11 1 0 0 0 0
48 49 1 0 0 0 0
46 45 1 0 0 0 0
61 62 1 0 0 0 0
59 58 1 0 0 0 0
10 82 1 6 0 0 0
70154 1 1 0 0 0
71155 1 0 0 0 0
57142 1 6 0 0 0
44130 1 1 0 0 0
8 81 1 6 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
12 83 1 6 0 0 0
14 86 1 0 0 0 0
14 87 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
24102 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
37117 1 0 0 0 0
37118 1 0 0 0 0
32114 1 0 0 0 0
32115 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
27104 1 0 0 0 0
27105 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
16 88 1 0 0 0 0
16 89 1 0 0 0 0
16 90 1 0 0 0 0
21 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
29106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
43127 1 0 0 0 0
43128 1 0 0 0 0
43129 1 0 0 0 0
40121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
36116 1 0 0 0 0
46131 1 1 0 0 0
51136 1 6 0 0 0
52137 1 0 0 0 0
53138 1 1 0 0 0
54139 1 0 0 0 0
55140 1 6 0 0 0
56141 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
48132 1 1 0 0 0
50135 1 0 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
59143 1 6 0 0 0
64148 1 6 0 0 0
65149 1 0 0 0 0
66150 1 6 0 0 0
67151 1 0 0 0 0
68152 1 6 0 0 0
69153 1 0 0 0 0
62145 1 0 0 0 0
62146 1 0 0 0 0
61144 1 1 0 0 0
63147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032531
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H84O19/c1-9-10-21-65-42(62)40-38(61)39(69-43-36(59)34(57)32(55)27(23-53)66-43)41(71-44-37(60)35(58)33(56)28(24-54)67-44)45(70-40)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,46(63)64)20-18-50(25,51)7/h11,26-41,43-45,53-61H,9-10,12-24H2,1-8H3,(H,63,64)/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,43-,44-,45+,49-,50+,51+,52-/m0/s1
> <INCHI_KEY>
ZVBYEOQPQROTOB-NPGFZERMSA-N
> <FORMULA>
C52H84O19
> <MOLECULAR_WEIGHT>
1013.225
> <EXACT_MASS>
1012.560680485
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
107.5887497869693
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-(butoxycarbonyl)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
2.64
> <JCHEM_LOGP>
3.0723941050000008
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.863728420597267
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259159595288
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752910512
> <JCHEM_POLAR_SURFACE_AREA>
301.05
> <JCHEM_REFRACTIVITY>
249.3745000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-(butoxycarbonyl)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032531 (calendulaglycoside B 6'-O-n-butyl ester)
RDKit 3D
155162 0 0 0 0 0 0 0 0999 V2000
0.2041 5.9735 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 6.7634 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1289 6.8654 2.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 5.5467 3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4617 5.1045 1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 3.9530 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 3.3316 2.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 3.5935 0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9027 3.6773 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 2.5289 -0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3237 2.3234 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 1.5473 0.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0206 2.4597 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 1.6829 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 0.8478 0.9617 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2570 1.8483 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 -0.0172 1.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9520 -0.9554 2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 -1.9579 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 -1.3242 1.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1253 -0.7583 2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 -0.1720 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1587 0.4954 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 -0.4348 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3606 -1.7404 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6384 -2.5273 -0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5537 -3.1653 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7979 -3.9864 -2.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0163 -3.0702 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5101 -4.7149 -3.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0844 -5.0352 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2175 -4.4298 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0249 -3.5393 0.7883 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5102 -2.8303 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -3.2116 3.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2561 -1.7315 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 -4.4163 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 -3.5882 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -2.4335 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3348 -3.0926 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.7522 1.6531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9710 -0.2674 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 1.6592 2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 1.2805 -1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7748 1.0052 -2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 -0.3965 -2.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3361 -0.8326 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -2.2385 -2.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7977 -2.6592 -1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -4.0712 -1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2035 -2.5537 -3.9999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0495 -3.9564 -4.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -2.0704 -4.5766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5258 -2.2667 -5.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.5961 -4.2425 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0483 -0.1951 -4.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 1.4787 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9482 0.1511 -0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3590 0.0649 -0.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9081 -0.1110 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -1.3741 1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1710 -1.4510 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 -2.5949 2.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0285 -2.5774 0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6104 -3.8475 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5286 -2.4540 -1.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1314 -2.7751 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8162 -1.0616 -1.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2272 -0.9383 -1.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5435 2.2345 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9314 2.4782 0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 5.9737 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 4.9336 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 6.4142 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 7.7774 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3437 6.3171 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 7.2634 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 7.5905 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 5.7134 3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 4.7826 3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 4.3804 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 2.7626 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 0.8147 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 2.9552 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 3.2812 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 2.3922 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 1.0170 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 2.0922 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 1.4932 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 2.8129 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -0.6898 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -0.4057 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -1.5417 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 -2.6044 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 -2.6099 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 -1.5049 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.0665 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 -0.3988 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.6848 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 0.9654 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 1.2916 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1722 0.0269 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4517 -1.7923 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3819 -2.3772 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 -3.8240 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8921 -3.6525 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2969 -2.5150 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8144 -2.3348 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3699 -5.3169 -3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2882 -4.0019 -4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6504 -5.3881 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2830 -5.7849 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0048 -5.5837 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3559 -5.2430 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1501 -3.8518 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -1.4261 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0578 -5.1409 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.0144 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -4.2694 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 -3.2136 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -3.4716 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -2.4105 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 -3.9662 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 -1.0106 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.2307 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -0.8013 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 1.1165 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 2.0331 3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 2.5384 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 0.4184 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.9512 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -2.7999 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -2.3154 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 -2.1983 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 -4.3967 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -2.0478 -4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 -4.0801 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 -2.6832 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 -1.7984 -6.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.0206 -4.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 0.7202 -4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 2.0203 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7829 1.0012 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -1.4188 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 -1.5310 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 -0.5550 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -2.5383 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1253 -2.5914 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1663 -3.6916 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0373 -3.2111 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 -3.6315 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2956 -0.9506 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6622 -0.6557 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 1.6085 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3250 1.6290 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
28 27 1 0
12 11 1 0
15 14 1 0
41 42 1 1
15 17 1 0
15 16 1 1
9 10 1 0
20 21 1 1
26103 1 6
70 71 1 0
33 34 1 1
57 58 1 0
28 29 1 6
15 22 1 0
41 43 1 0
17 18 1 0
17 91 1 6
18 19 1 0
22 99 1 6
19 20 1 0
39 40 1 6
22 20 1 0
28 30 1 0
44 45 1 0
34 35 2 0
34 36 1 0
6 7 2 0
22 23 1 0
20 39 1 0
25 24 2 0
24 23 1 0
25 39 1 0
10 44 1 0
6 5 1 0
13 12 1 0
46 55 1 0
55 53 1 0
53 51 1 0
51 48 1 0
48 47 1 0
47 46 1 0
51 52 1 0
53 54 1 0
55 56 1 0
44 57 1 0
49 50 1 0
25 26 1 0
5 4 1 0
39 38 1 0
4 3 1 0
38 37 1 0
3 2 1 0
37 33 1 0
2 1 1 0
26 33 1 0
57 70 1 0
70 8 1 0
8 9 1 0
13 14 1 0
12 41 1 0
41 17 1 0
26 27 1 0
33 32 1 0
32 31 1 0
59 68 1 0
68 66 1 0
66 64 1 0
64 61 1 0
61 60 1 0
60 59 1 0
64 65 1 0
66 67 1 0
68 69 1 0
31 28 1 0
62 63 1 0
8 6 1 0
10 11 1 0
48 49 1 0
46 45 1 0
61 62 1 0
59 58 1 0
10 82 1 6
70154 1 1
71155 1 0
57142 1 6
44130 1 1
8 81 1 6
13 84 1 0
13 85 1 0
12 83 1 6
14 86 1 0
14 87 1 0
18 92 1 0
18 93 1 0
19 94 1 0
19 95 1 0
24102 1 0
23100 1 0
23101 1 0
38119 1 0
38120 1 0
37117 1 0
37118 1 0
32114 1 0
32115 1 0
31112 1 0
31113 1 0
27104 1 0
27105 1 0
42124 1 0
42125 1 0
42126 1 0
16 88 1 0
16 89 1 0
16 90 1 0
21 96 1 0
21 97 1 0
21 98 1 0
29106 1 0
29107 1 0
29108 1 0
43127 1 0
43128 1 0
43129 1 0
40121 1 0
40122 1 0
40123 1 0
30109 1 0
30110 1 0
30111 1 0
36116 1 0
46131 1 1
51136 1 6
52137 1 0
53138 1 1
54139 1 0
55140 1 6
56141 1 0
49133 1 0
49134 1 0
48132 1 1
50135 1 0
4 79 1 0
4 80 1 0
3 77 1 0
3 78 1 0
2 75 1 0
2 76 1 0
1 72 1 0
1 73 1 0
1 74 1 0
59143 1 6
64148 1 6
65149 1 0
66150 1 6
67151 1 0
68152 1 6
69153 1 0
62145 1 0
62146 1 0
61144 1 1
63147 1 0
M END
PDB for NP0032531 (calendulaglycoside B 6'-O-n-butyl ester)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 0.204 5.973 2.260 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.987 6.763 1.741 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.129 6.865 2.757 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.855 5.547 3.014 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.462 5.104 1.795 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.189 3.953 1.906 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.349 3.332 2.950 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.815 3.594 0.548 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.903 3.677 -0.551 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.064 2.529 -0.686 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.324 2.323 0.521 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.129 1.547 0.345 0.00 0.00 C+0 HETATM 13 C UNK 0 0.021 2.460 -0.085 0.00 0.00 C+0 HETATM 14 C UNK 0 1.322 1.683 -0.278 0.00 0.00 C+0 HETATM 15 C UNK 0 1.763 0.848 0.962 0.00 0.00 C+0 HETATM 16 C UNK 0 2.257 1.848 2.038 0.00 0.00 C+0 HETATM 17 C UNK 0 0.539 -0.017 1.440 0.00 0.00 C+0 HETATM 18 C UNK 0 0.952 -0.955 2.592 0.00 0.00 C+0 HETATM 19 C UNK 0 2.007 -1.958 2.118 0.00 0.00 C+0 HETATM 20 C UNK 0 3.286 -1.324 1.500 0.00 0.00 C+0 HETATM 21 C UNK 0 4.125 -0.758 2.690 0.00 0.00 C+0 HETATM 22 C UNK 0 2.897 -0.172 0.498 0.00 0.00 C+0 HETATM 23 C UNK 0 4.159 0.495 -0.098 0.00 0.00 C+0 HETATM 24 C UNK 0 5.311 -0.435 -0.341 0.00 0.00 C+0 HETATM 25 C UNK 0 5.361 -1.740 -0.005 0.00 0.00 C+0 HETATM 26 C UNK 0 6.638 -2.527 -0.321 0.00 0.00 C+0 HETATM 27 C UNK 0 6.554 -3.165 -1.728 0.00 0.00 C+0 HETATM 28 C UNK 0 7.798 -3.986 -2.128 0.00 0.00 C+0 HETATM 29 C UNK 0 9.016 -3.070 -2.350 0.00 0.00 C+0 HETATM 30 C UNK 0 7.510 -4.715 -3.456 0.00 0.00 C+0 HETATM 31 C UNK 0 8.084 -5.035 -1.038 0.00 0.00 C+0 HETATM 32 C UNK 0 8.217 -4.430 0.357 0.00 0.00 C+0 HETATM 33 C UNK 0 7.025 -3.539 0.788 0.00 0.00 C+0 HETATM 34 C UNK 0 7.510 -2.830 2.060 0.00 0.00 C+0 HETATM 35 O UNK 0 7.349 -3.212 3.210 0.00 0.00 O+0 HETATM 36 O UNK 0 8.256 -1.732 1.835 0.00 0.00 O+0 HETATM 37 C UNK 0 5.799 -4.416 1.129 0.00 0.00 C+0 HETATM 38 C UNK 0 4.606 -3.588 1.622 0.00 0.00 C+0 HETATM 39 C UNK 0 4.162 -2.434 0.676 0.00 0.00 C+0 HETATM 40 C UNK 0 3.335 -3.093 -0.472 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.815 0.752 1.653 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.971 -0.267 1.863 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.830 1.659 2.898 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.901 1.281 -1.043 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.775 1.005 -2.458 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.622 -0.397 -2.722 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.336 -0.833 -2.276 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.146 -2.239 -2.495 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.798 -2.659 -1.893 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.623 -4.071 -1.897 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.204 -2.554 -4.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.050 -3.956 -4.243 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.536 -2.070 -4.577 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.526 -2.267 -5.999 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.756 -0.596 -4.242 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.048 -0.195 -4.721 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.392 1.479 -0.716 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.948 0.151 -0.663 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.359 0.065 -0.732 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.908 -0.111 0.583 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.607 -1.374 1.202 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.171 -1.451 1.752 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.038 -2.595 2.599 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.028 -2.577 0.328 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.610 -3.848 0.843 0.00 0.00 O+0 HETATM 66 C UNK 0 -7.529 -2.454 -1.117 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.131 -2.775 -1.179 0.00 0.00 O+0 HETATM 68 C UNK 0 -7.816 -1.062 -1.685 0.00 0.00 C+0 HETATM 69 O UNK 0 -9.227 -0.938 -1.942 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.543 2.235 0.615 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.931 2.478 0.897 0.00 0.00 O+0 HETATM 72 H UNK 0 1.009 5.974 1.519 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.062 4.934 2.463 0.00 0.00 H+0 HETATM 74 H UNK 0 0.594 6.414 3.183 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.648 7.777 1.497 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.344 6.317 0.806 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.747 7.263 3.704 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.855 7.590 2.368 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.636 5.713 3.766 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.164 4.783 3.385 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.561 4.380 0.374 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.375 2.763 -1.503 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.287 0.815 -0.457 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.229 2.955 -1.031 0.00 0.00 H+0 HETATM 85 H UNK 0 0.142 3.281 0.627 0.00 0.00 H+0 HETATM 86 H UNK 0 2.110 2.392 -0.559 0.00 0.00 H+0 HETATM 87 H UNK 0 1.187 1.017 -1.141 0.00 0.00 H+0 HETATM 88 H UNK 0 3.316 2.092 1.936 0.00 0.00 H+0 HETATM 89 H UNK 0 2.105 1.493 3.058 0.00 0.00 H+0 HETATM 90 H UNK 0 1.747 2.813 1.978 0.00 0.00 H+0 HETATM 91 H UNK 0 0.320 -0.690 0.594 0.00 0.00 H+0 HETATM 92 H UNK 0 1.311 -0.406 3.465 0.00 0.00 H+0 HETATM 93 H UNK 0 0.097 -1.542 2.941 0.00 0.00 H+0 HETATM 94 H UNK 0 1.503 -2.604 1.397 0.00 0.00 H+0 HETATM 95 H UNK 0 2.274 -2.610 2.959 0.00 0.00 H+0 HETATM 96 H UNK 0 4.282 -1.505 3.474 0.00 0.00 H+0 HETATM 97 H UNK 0 3.630 0.067 3.197 0.00 0.00 H+0 HETATM 98 H UNK 0 5.112 -0.399 2.386 0.00 0.00 H+0 HETATM 99 H UNK 0 2.428 -0.685 -0.353 0.00 0.00 H+0 HETATM 100 H UNK 0 3.902 0.965 -1.054 0.00 0.00 H+0 HETATM 101 H UNK 0 4.535 1.292 0.549 0.00 0.00 H+0 HETATM 102 H UNK 0 6.172 0.027 -0.822 0.00 0.00 H+0 HETATM 103 H UNK 0 7.452 -1.792 -0.391 0.00 0.00 H+0 HETATM 104 H UNK 0 6.382 -2.377 -2.475 0.00 0.00 H+0 HETATM 105 H UNK 0 5.684 -3.824 -1.791 0.00 0.00 H+0 HETATM 106 H UNK 0 9.892 -3.652 -2.659 0.00 0.00 H+0 HETATM 107 H UNK 0 9.297 -2.515 -1.451 0.00 0.00 H+0 HETATM 108 H UNK 0 8.814 -2.335 -3.137 0.00 0.00 H+0 HETATM 109 H UNK 0 8.370 -5.317 -3.772 0.00 0.00 H+0 HETATM 110 H UNK 0 7.288 -4.002 -4.258 0.00 0.00 H+0 HETATM 111 H UNK 0 6.650 -5.388 -3.363 0.00 0.00 H+0 HETATM 112 H UNK 0 7.283 -5.785 -1.025 0.00 0.00 H+0 HETATM 113 H UNK 0 9.005 -5.584 -1.277 0.00 0.00 H+0 HETATM 114 H UNK 0 8.356 -5.243 1.082 0.00 0.00 H+0 HETATM 115 H UNK 0 9.150 -3.852 0.398 0.00 0.00 H+0 HETATM 116 H UNK 0 8.496 -1.426 2.735 0.00 0.00 H+0 HETATM 117 H UNK 0 6.058 -5.141 1.913 0.00 0.00 H+0 HETATM 118 H UNK 0 5.494 -5.014 0.264 0.00 0.00 H+0 HETATM 119 H UNK 0 3.763 -4.269 1.794 0.00 0.00 H+0 HETATM 120 H UNK 0 4.868 -3.214 2.612 0.00 0.00 H+0 HETATM 121 H UNK 0 2.367 -3.472 -0.139 0.00 0.00 H+0 HETATM 122 H UNK 0 3.155 -2.410 -1.310 0.00 0.00 H+0 HETATM 123 H UNK 0 3.841 -3.966 -0.890 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.997 -1.011 1.058 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.947 0.231 1.884 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.881 -0.801 2.814 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.509 1.117 3.793 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.840 2.033 3.102 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.197 2.538 2.794 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.525 0.418 -0.480 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.412 -0.951 -2.207 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.932 -2.800 -1.971 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.726 -2.315 -0.857 0.00 0.00 H+0 HETATM 134 H UNK 0 0.036 -2.198 -2.435 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.939 -4.397 -2.768 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.382 -2.048 -4.524 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.316 -4.080 -5.179 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.364 -2.683 -4.198 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.322 -1.798 -6.326 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.022 0.021 -4.777 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.171 0.720 -4.400 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.885 2.020 -1.534 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.783 1.001 -1.115 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.253 -1.419 2.090 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.419 -1.531 0.965 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.948 -0.555 2.341 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.150 -2.538 3.002 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.125 -2.591 0.297 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.166 -3.692 1.706 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.037 -3.211 -1.726 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.061 -3.632 -0.706 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.296 -0.951 -2.643 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.662 -0.656 -1.116 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.167 1.609 1.431 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.325 1.629 1.184 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 3 1 75 76 CONECT 3 4 2 77 78 CONECT 4 5 3 79 80 CONECT 5 6 4 CONECT 6 7 5 8 CONECT 7 6 CONECT 8 70 9 6 81 CONECT 9 10 8 CONECT 10 9 44 11 82 CONECT 11 12 10 CONECT 12 11 13 41 83 CONECT 13 12 14 84 85 CONECT 14 15 13 86 87 CONECT 15 14 17 16 22 CONECT 16 15 88 89 90 CONECT 17 15 18 91 41 CONECT 18 17 19 92 93 CONECT 19 18 20 94 95 CONECT 20 21 19 22 39 CONECT 21 20 96 97 98 CONECT 22 15 99 20 23 CONECT 23 22 24 100 101 CONECT 24 25 23 102 CONECT 25 24 39 26 CONECT 26 103 25 33 27 CONECT 27 28 26 104 105 CONECT 28 27 29 30 31 CONECT 29 28 106 107 108 CONECT 30 28 109 110 111 CONECT 31 32 28 112 113 CONECT 32 33 31 114 115 CONECT 33 34 37 26 32 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 116 CONECT 37 38 33 117 118 CONECT 38 39 37 119 120 CONECT 39 40 20 25 38 CONECT 40 39 121 122 123 CONECT 41 42 43 12 17 CONECT 42 41 124 125 126 CONECT 43 41 127 128 129 CONECT 44 45 10 57 130 CONECT 45 44 46 CONECT 46 55 47 45 131 CONECT 47 48 46 CONECT 48 51 47 49 132 CONECT 49 50 48 133 134 CONECT 50 49 135 CONECT 51 53 48 52 136 CONECT 52 51 137 CONECT 53 55 51 54 138 CONECT 54 53 139 CONECT 55 46 53 56 140 CONECT 56 55 141 CONECT 57 58 44 70 142 CONECT 58 57 59 CONECT 59 68 60 58 143 CONECT 60 61 59 CONECT 61 64 60 62 144 CONECT 62 63 61 145 146 CONECT 63 62 147 CONECT 64 66 61 65 148 CONECT 65 64 149 CONECT 66 68 64 67 150 CONECT 67 66 151 CONECT 68 59 66 69 152 CONECT 69 68 153 CONECT 70 71 57 8 154 CONECT 71 70 155 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 2 CONECT 77 3 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 8 CONECT 82 10 CONECT 83 12 CONECT 84 13 CONECT 85 13 CONECT 86 14 CONECT 87 14 CONECT 88 16 CONECT 89 16 CONECT 90 16 CONECT 91 17 CONECT 92 18 CONECT 93 18 CONECT 94 19 CONECT 95 19 CONECT 96 21 CONECT 97 21 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 24 CONECT 103 26 CONECT 104 27 CONECT 105 27 CONECT 106 29 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 31 CONECT 114 32 CONECT 115 32 CONECT 116 36 CONECT 117 37 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 40 CONECT 122 40 CONECT 123 40 CONECT 124 42 CONECT 125 42 CONECT 126 42 CONECT 127 43 CONECT 128 43 CONECT 129 43 CONECT 130 44 CONECT 131 46 CONECT 132 48 CONECT 133 49 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 54 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 59 CONECT 144 61 CONECT 145 62 CONECT 146 62 CONECT 147 63 CONECT 148 64 CONECT 149 65 CONECT 150 66 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 70 CONECT 155 71 MASTER 0 0 0 0 0 0 0 0 155 0 324 0 END SMILES for NP0032531 (calendulaglycoside B 6'-O-n-butyl ester)[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0032531 (calendulaglycoside B 6'-O-n-butyl ester)InChI=1S/C52H84O19/c1-9-10-21-65-42(62)40-38(61)39(69-43-36(59)34(57)32(55)27(23-53)66-43)41(71-44-37(60)35(58)33(56)28(24-54)67-44)45(70-40)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,46(63)64)20-18-50(25,51)7/h11,26-41,43-45,53-61H,9-10,12-24H2,1-8H3,(H,63,64)/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,43-,44-,45+,49-,50+,51+,52-/m0/s1 3D Structure for NP0032531 (calendulaglycoside B 6'-O-n-butyl ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H84O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1013.2250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1012.56068 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-(butoxycarbonyl)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-6-(butoxycarbonyl)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H84O19/c1-9-10-21-65-42(62)40-38(61)39(69-43-36(59)34(57)32(55)27(23-53)66-43)41(71-44-37(60)35(58)33(56)28(24-54)67-44)45(70-40)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,46(63)64)20-18-50(25,51)7/h11,26-41,43-45,53-61H,9-10,12-24H2,1-8H3,(H,63,64)/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,43-,44-,45+,49-,50+,51+,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZVBYEOQPQROTOB-NPGFZERMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17257322 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16099399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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