Showing NP-Card for 3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+ (NP0032426)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:14:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032426 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+ is found in Gynostemma cardiospermum. 3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+ was first documented in 2006 (Yin, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)
Mrv1652306202101143D
183191 0 0 0 0 999 V2000
1.4049 -2.1690 -10.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 -1.7944 -9.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 -0.5291 -8.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -2.5716 -8.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -2.3858 -7.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5270 -3.6430 -6.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1638 -4.2480 -5.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5557 -4.7794 -7.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -5.4649 -4.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 -5.5666 -4.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -6.4302 -5.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 -7.6023 -4.2822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3666 -8.7435 -5.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -9.9823 -4.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3328 -11.1436 -5.3881 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0279 -11.3645 -5.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 -10.0240 -3.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4538 -11.2259 -2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5925 -8.8319 -2.3554 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4550 -8.7869 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -7.5222 -3.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8603 -6.4371 -2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -3.2043 -5.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1975 -3.7513 -4.8058 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7287 -2.7889 -3.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2314 -1.5706 -3.7034 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2071 -0.5950 -4.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 -2.2491 -4.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2458 -2.9772 -2.9333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3680 -2.1299 -1.6803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9949 -1.6431 -1.1701 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0537 -0.9253 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2833 -1.2896 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 -1.5014 1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3271 -0.8778 2.5517 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9145 0.5970 2.6470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5414 0.6616 3.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 1.2682 4.3606 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9996 0.4742 5.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0887 -0.4166 6.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9921 0.3562 6.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1933 -0.4257 6.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 1.7362 6.1385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5673 2.1743 6.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 3.5976 6.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6880 4.3047 7.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 5.7318 6.9831 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5541 6.3874 7.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5184 6.0866 6.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 6.2206 7.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7784 6.6340 6.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 5.6941 5.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9862 6.2888 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 4.3291 5.7137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5473 3.3287 4.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 3.8398 6.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8957 2.5954 7.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 4.9004 7.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4609 5.1250 8.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 6.1872 7.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2904 7.5925 7.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 5.4406 7.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4496 5.7791 8.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 3.9281 7.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1997 3.3026 6.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 1.5852 4.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4770 2.7977 3.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 2.5669 2.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8981 3.7737 1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 3.9434 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5200 2.8988 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 4.0188 1.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7100 5.3814 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 3.4937 2.6318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8339 3.1716 2.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 2.2484 2.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0604 1.2046 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 1.3518 1.3058 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5738 1.4997 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 2.7903 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 3.4964 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 3.2749 0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 0.6467 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7541 1.0631 -1.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9661 0.5622 -2.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2574 -0.8127 -2.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2168 -0.5468 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -1.3793 -11.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 -2.3068 -10.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -3.0993 -10.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 0.2950 -9.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 -0.6570 -8.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 -0.2170 -7.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -3.4633 -9.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 -2.0965 -7.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0687 -1.5574 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 -3.3951 -5.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -4.4187 -6.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -5.4129 -6.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -7.7009 -3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -10.0486 -3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -12.0718 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 -10.9281 -6.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -11.8383 -6.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -9.9564 -3.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -11.9212 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -8.9391 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 -9.6978 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -7.3364 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -6.5926 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -2.5603 -6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1408 -4.7537 -4.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 -3.8029 -5.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -2.5004 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 -3.3155 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 0.0530 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 0.0528 -5.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -1.1226 -5.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2870 -1.4918 -4.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -3.2793 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -3.8916 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 -1.3017 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 -2.7728 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 -2.5698 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 -0.5887 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -1.3254 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 -2.2914 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -1.3661 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -2.5861 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 -0.9740 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -1.4743 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 1.0609 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 2.2230 4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -1.0959 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -1.0451 6.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 0.5028 7.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 0.1843 7.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 2.4293 6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 3.8796 5.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 5.9755 5.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 7.4763 7.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 5.9938 8.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 7.0242 7.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 5.5843 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 5.6413 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 6.4539 4.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 7.2672 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 4.4185 6.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 3.5538 3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.6235 6.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 2.0715 6.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 4.5368 8.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 5.6379 8.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 5.9786 8.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 7.7566 7.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 5.7888 6.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1543 5.1640 7.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 3.5552 8.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9698 2.3566 6.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 0.7639 4.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 1.7521 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 4.9094 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 3.0978 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 1.8824 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 2.9150 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 3.4914 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 5.9297 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 4.2679 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 3.9640 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 1.8760 3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 1.1701 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 1.8546 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 2.2431 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 0.5632 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 4.0870 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 1.0580 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 0.7200 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 2.1562 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 1.3287 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 0.5351 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 0.2336 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -1.4525 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 -0.1952 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
74 75 1 0 0 0 0
56 57 1 0 0 0 0
54 56 1 0 0 0 0
56 58 1 0 0 0 0
58 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
12 21 1 0 0 0 0
21 19 1 0 0 0 0
19 17 1 0 0 0 0
17 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
52 54 1 0 0 0 0
15 16 1 0 0 0 0
28 26 1 0 0 0 0
50 49 1 0 0 0 0
45 64 1 0 0 0 0
64 62 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
23 28 1 0 0 0 0
26 25 1 0 0 0 0
35 36 1 0 0 0 0
62 60 1 0 0 0 0
60 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
35 34 1 0 0 0 0
36 78 1 0 0 0 0
78 83 1 0 0 0 0
32 34 1 0 0 0 0
32 83 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
32 31 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
31 86 1 0 0 0 0
72 74 1 0 0 0 0
74 76 1 0 0 0 0
31 30 1 0 0 0 0
86 26 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
76 68 1 0 0 0 0
23 7 1 0 0 0 0
68 69 1 0 0 0 0
7 6 1 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
70 72 1 0 0 0 0
5 4 1 0 0 0 0
68 67 1 0 0 0 0
4 2 2 3 0 0 0
38 66 1 0 0 0 0
2 1 1 0 0 0 0
66 43 1 0 0 0 0
2 3 1 0 0 0 0
36 37 1 0 0 0 0
43 41 1 0 0 0 0
78 80 1 1 0 0 0
41 40 1 0 0 0 0
32 33 1 1 0 0 0
40 39 1 0 0 0 0
86 87 1 1 0 0 0
39 38 1 0 0 0 0
7 8 1 6 0 0 0
78 79 1 0 0 0 0
41 42 1 0 0 0 0
26 27 1 6 0 0 0
43 44 1 0 0 0 0
7 9 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
9 11 1 0 0 0 0
9 10 2 0 0 0 0
48 49 1 0 0 0 0
54 55 1 0 0 0 0
52 53 1 0 0 0 0
58 59 1 0 0 0 0
72 73 1 0 0 0 0
70 71 1 0 0 0 0
76 77 1 0 0 0 0
47 48 1 0 0 0 0
45 44 1 0 0 0 0
38 37 1 0 0 0 0
66 67 1 0 0 0 0
14 15 1 0 0 0 0
12 11 1 0 0 0 0
59153 1 0 0 0 0
55149 1 0 0 0 0
54148 1 1 0 0 0
50143 1 1 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
52144 1 6 0 0 0
58152 1 1 0 0 0
56150 1 6 0 0 0
57151 1 0 0 0 0
77171 1 0 0 0 0
73167 1 0 0 0 0
72166 1 6 0 0 0
68161 1 6 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
70162 1 6 0 0 0
76170 1 1 0 0 0
74168 1 1 0 0 0
75169 1 0 0 0 0
45139 1 6 0 0 0
60154 1 1 0 0 0
61155 1 0 0 0 0
62156 1 6 0 0 0
63157 1 0 0 0 0
64158 1 1 0 0 0
65159 1 0 0 0 0
48141 1 0 0 0 0
48142 1 0 0 0 0
47140 1 6 0 0 0
38133 1 6 0 0 0
41136 1 1 0 0 0
42137 1 0 0 0 0
43138 1 1 0 0 0
66160 1 6 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
12100 1 1 0 0 0
17105 1 6 0 0 0
18106 1 0 0 0 0
19107 1 1 0 0 0
20108 1 0 0 0 0
21109 1 6 0 0 0
22110 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
14101 1 1 0 0 0
16104 1 0 0 0 0
28119 1 6 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
23111 1 6 0 0 0
35130 1 0 0 0 0
35131 1 0 0 0 0
36132 1 1 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
83176 1 6 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
31124 1 1 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
4 94 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
8 99 1 0 0 0 0
79172 1 0 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
82175 1 0 0 0 0
M END
3D MOL for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)
RDKit 3D
183191 0 0 0 0 0 0 0 0999 V2000
1.4049 -2.1690 -10.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 -1.7944 -9.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 -0.5291 -8.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -2.5716 -8.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -2.3858 -7.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -3.6430 -6.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 -4.2480 -5.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5557 -4.7794 -7.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -5.4649 -4.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 -5.5666 -4.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -6.4302 -5.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 -7.6023 -4.2822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3666 -8.7435 -5.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -9.9823 -4.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3328 -11.1436 -5.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 -11.3645 -5.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 -10.0240 -3.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4538 -11.2259 -2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5925 -8.8319 -2.3554 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4550 -8.7869 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -7.5222 -3.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8603 -6.4371 -2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -3.2043 -5.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1975 -3.7513 -4.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -2.7889 -3.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 -1.5706 -3.7034 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2071 -0.5950 -4.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 -2.2491 -4.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2458 -2.9772 -2.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -2.1299 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -1.6431 -1.1701 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0537 -0.9253 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2833 -1.2896 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 -1.5014 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 -0.8778 2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 0.5970 2.6470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5414 0.6616 3.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 1.2682 4.3606 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9996 0.4742 5.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0887 -0.4166 6.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 0.3562 6.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1933 -0.4257 6.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 1.7362 6.1385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5673 2.1743 6.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 3.5976 6.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6880 4.3047 7.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 5.7318 6.9831 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5541 6.3874 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 6.0866 6.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 6.2206 7.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7784 6.6340 6.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 5.6941 5.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9862 6.2888 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 4.3291 5.7137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5473 3.3287 4.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 3.8398 6.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8957 2.5954 7.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 4.9004 7.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4609 5.1250 8.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 6.1872 7.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2904 7.5925 7.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 5.4406 7.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4496 5.7791 8.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 3.9281 7.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1997 3.3026 6.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 1.5852 4.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4770 2.7977 3.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 2.5669 2.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8981 3.7737 1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 3.9434 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5200 2.8988 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 4.0188 1.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7100 5.3814 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 3.4937 2.6318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8339 3.1716 2.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 2.2484 2.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0604 1.2046 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 1.3518 1.3058 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5738 1.4997 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 2.7903 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 3.4964 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 3.2749 0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 0.6467 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7541 1.0631 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 0.5622 -2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 -0.8127 -2.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2168 -0.5468 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -1.3793 -11.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 -2.3068 -10.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -3.0993 -10.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 0.2950 -9.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 -0.6570 -8.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 -0.2170 -7.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -3.4633 -9.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 -2.0965 -7.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0687 -1.5574 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 -3.3951 -5.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -4.4187 -6.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -5.4129 -6.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -7.7009 -3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -10.0486 -3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -12.0718 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 -10.9281 -6.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -11.8383 -6.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -9.9564 -3.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -11.9212 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -8.9391 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 -9.6978 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -7.3364 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -6.5926 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -2.5603 -6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1408 -4.7537 -4.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 -3.8029 -5.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -2.5004 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 -3.3155 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 0.0530 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 0.0528 -5.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -1.1226 -5.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2870 -1.4918 -4.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -3.2793 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -3.8916 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 -1.3017 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 -2.7728 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 -2.5698 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 -0.5887 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -1.3254 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 -2.2914 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -1.3661 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -2.5861 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 -0.9740 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -1.4743 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 1.0609 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 2.2230 4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -1.0959 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -1.0451 6.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 0.5028 7.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 0.1843 7.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 2.4293 6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 3.8796 5.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 5.9755 5.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 7.4763 7.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 5.9938 8.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 7.0242 7.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 5.5843 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 5.6413 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 6.4539 4.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 7.2672 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 4.4185 6.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 3.5538 3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.6235 6.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 2.0715 6.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 4.5368 8.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 5.6379 8.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 5.9786 8.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 7.7566 7.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 5.7888 6.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1543 5.1640 7.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 3.5552 8.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9698 2.3566 6.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 0.7639 4.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 1.7521 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 4.9094 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 3.0978 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 1.8824 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 2.9150 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 3.4914 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 5.9297 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 4.2679 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 3.9640 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 1.8760 3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 1.1701 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 1.8546 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 2.2431 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 0.5632 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 4.0870 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 1.0580 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 0.7200 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 2.1562 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 1.3287 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 0.5351 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 0.2336 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -1.4525 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 -0.1952 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
74 75 1 0
56 57 1 0
54 56 1 0
56 58 1 0
58 50 1 0
50 51 1 0
51 52 1 0
12 21 1 0
21 19 1 0
19 17 1 0
17 14 1 0
14 13 1 0
13 12 1 0
17 18 1 0
19 20 1 0
21 22 1 0
52 54 1 0
15 16 1 0
28 26 1 0
50 49 1 0
45 64 1 0
64 62 1 0
25 24 1 0
24 23 1 0
23 28 1 0
26 25 1 0
35 36 1 0
62 60 1 0
60 47 1 0
47 46 1 0
46 45 1 0
35 34 1 0
36 78 1 0
78 83 1 0
32 34 1 0
32 83 1 0
60 61 1 0
62 63 1 0
64 65 1 0
32 31 1 0
83 84 1 0
84 85 1 0
85 86 1 0
31 86 1 0
72 74 1 0
74 76 1 0
31 30 1 0
86 26 1 0
28 29 1 0
29 30 1 0
76 68 1 0
23 7 1 0
68 69 1 0
7 6 1 0
69 70 1 0
6 5 1 0
70 72 1 0
5 4 1 0
68 67 1 0
4 2 2 3
38 66 1 0
2 1 1 0
66 43 1 0
2 3 1 0
36 37 1 0
43 41 1 0
78 80 1 1
41 40 1 0
32 33 1 1
40 39 1 0
86 87 1 1
39 38 1 0
7 8 1 6
78 79 1 0
41 42 1 0
26 27 1 6
43 44 1 0
7 9 1 0
80 81 2 0
80 82 1 0
9 11 1 0
9 10 2 0
48 49 1 0
54 55 1 0
52 53 1 0
58 59 1 0
72 73 1 0
70 71 1 0
76 77 1 0
47 48 1 0
45 44 1 0
38 37 1 0
66 67 1 0
14 15 1 0
12 11 1 0
59153 1 0
55149 1 0
54148 1 1
50143 1 1
53145 1 0
53146 1 0
53147 1 0
52144 1 6
58152 1 1
56150 1 6
57151 1 0
77171 1 0
73167 1 0
72166 1 6
68161 1 6
71163 1 0
71164 1 0
71165 1 0
70162 1 6
76170 1 1
74168 1 1
75169 1 0
45139 1 6
60154 1 1
61155 1 0
62156 1 6
63157 1 0
64158 1 1
65159 1 0
48141 1 0
48142 1 0
47140 1 6
38133 1 6
41136 1 1
42137 1 0
43138 1 1
66160 1 6
40134 1 0
40135 1 0
12100 1 1
17105 1 6
18106 1 0
19107 1 1
20108 1 0
21109 1 6
22110 1 0
15102 1 0
15103 1 0
14101 1 1
16104 1 0
28119 1 6
25114 1 0
25115 1 0
24112 1 0
24113 1 0
23111 1 6
35130 1 0
35131 1 0
36132 1 1
34128 1 0
34129 1 0
83176 1 6
84177 1 0
84178 1 0
85179 1 0
85180 1 0
31124 1 1
29120 1 0
29121 1 0
30122 1 0
30123 1 0
6 97 1 0
6 98 1 0
5 95 1 0
5 96 1 0
4 94 1 0
1 88 1 0
1 89 1 0
1 90 1 0
3 91 1 0
3 92 1 0
3 93 1 0
33125 1 0
33126 1 0
33127 1 0
87181 1 0
87182 1 0
87183 1 0
8 99 1 0
79172 1 0
79173 1 0
79174 1 0
27116 1 0
27117 1 0
27118 1 0
82175 1 0
M END
3D SDF for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)
Mrv1652306202101143D
183191 0 0 0 0 999 V2000
1.4049 -2.1690 -10.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 -1.7944 -9.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 -0.5291 -8.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -2.5716 -8.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -2.3858 -7.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5270 -3.6430 -6.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1638 -4.2480 -5.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5557 -4.7794 -7.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -5.4649 -4.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 -5.5666 -4.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -6.4302 -5.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 -7.6023 -4.2822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3666 -8.7435 -5.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -9.9823 -4.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3328 -11.1436 -5.3881 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0279 -11.3645 -5.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 -10.0240 -3.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4538 -11.2259 -2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5925 -8.8319 -2.3554 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4550 -8.7869 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -7.5222 -3.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8603 -6.4371 -2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -3.2043 -5.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1975 -3.7513 -4.8058 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7287 -2.7889 -3.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2314 -1.5706 -3.7034 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2071 -0.5950 -4.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 -2.2491 -4.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2458 -2.9772 -2.9333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3680 -2.1299 -1.6803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9949 -1.6431 -1.1701 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0537 -0.9253 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2833 -1.2896 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 -1.5014 1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3271 -0.8778 2.5517 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9145 0.5970 2.6470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5414 0.6616 3.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 1.2682 4.3606 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9996 0.4742 5.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0887 -0.4166 6.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9921 0.3562 6.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1933 -0.4257 6.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 1.7362 6.1385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5673 2.1743 6.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 3.5976 6.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6880 4.3047 7.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 5.7318 6.9831 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5541 6.3874 7.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5184 6.0866 6.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 6.2206 7.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7784 6.6340 6.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 5.6941 5.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9862 6.2888 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 4.3291 5.7137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5473 3.3287 4.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 3.8398 6.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8957 2.5954 7.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 4.9004 7.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4609 5.1250 8.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 6.1872 7.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2904 7.5925 7.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 5.4406 7.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4496 5.7791 8.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 3.9281 7.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1997 3.3026 6.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 1.5852 4.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4770 2.7977 3.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 2.5669 2.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8981 3.7737 1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 3.9434 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5200 2.8988 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 4.0188 1.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7100 5.3814 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 3.4937 2.6318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8339 3.1716 2.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 2.2484 2.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0604 1.2046 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 1.3518 1.3058 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5738 1.4997 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 2.7903 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 3.4964 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 3.2749 0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 0.6467 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7541 1.0631 -1.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9661 0.5622 -2.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2574 -0.8127 -2.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2168 -0.5468 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -1.3793 -11.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 -2.3068 -10.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -3.0993 -10.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 0.2950 -9.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 -0.6570 -8.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 -0.2170 -7.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -3.4633 -9.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 -2.0965 -7.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0687 -1.5574 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 -3.3951 -5.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -4.4187 -6.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -5.4129 -6.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -7.7009 -3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -10.0486 -3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -12.0718 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 -10.9281 -6.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -11.8383 -6.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -9.9564 -3.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -11.9212 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -8.9391 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 -9.6978 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -7.3364 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -6.5926 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -2.5603 -6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1408 -4.7537 -4.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 -3.8029 -5.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -2.5004 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 -3.3155 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 0.0530 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 0.0528 -5.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -1.1226 -5.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2870 -1.4918 -4.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -3.2793 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -3.8916 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 -1.3017 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 -2.7728 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 -2.5698 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 -0.5887 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -1.3254 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 -2.2914 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -1.3661 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -2.5861 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 -0.9740 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -1.4743 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 1.0609 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 2.2230 4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -1.0959 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -1.0451 6.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 0.5028 7.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 0.1843 7.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 2.4293 6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 3.8796 5.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 5.9755 5.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 7.4763 7.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 5.9938 8.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 7.0242 7.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 5.5843 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 5.6413 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 6.4539 4.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 7.2672 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 4.4185 6.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 3.5538 3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.6235 6.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 2.0715 6.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 4.5368 8.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 5.6379 8.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 5.9786 8.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 7.7566 7.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 5.7888 6.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1543 5.1640 7.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 3.5552 8.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9698 2.3566 6.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 0.7639 4.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 1.7521 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 4.9094 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 3.0978 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 1.8824 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 2.9150 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 3.4914 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 5.9297 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 4.2679 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 3.9640 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 1.8760 3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 1.1701 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 1.8546 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 2.2431 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 0.5632 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 4.0870 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 1.0580 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 0.7200 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 2.1562 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 1.3287 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 0.5351 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 0.2336 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -1.4525 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 -0.1952 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
74 75 1 0 0 0 0
56 57 1 0 0 0 0
54 56 1 0 0 0 0
56 58 1 0 0 0 0
58 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
12 21 1 0 0 0 0
21 19 1 0 0 0 0
19 17 1 0 0 0 0
17 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
52 54 1 0 0 0 0
15 16 1 0 0 0 0
28 26 1 0 0 0 0
50 49 1 0 0 0 0
45 64 1 0 0 0 0
64 62 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
23 28 1 0 0 0 0
26 25 1 0 0 0 0
35 36 1 0 0 0 0
62 60 1 0 0 0 0
60 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
35 34 1 0 0 0 0
36 78 1 0 0 0 0
78 83 1 0 0 0 0
32 34 1 0 0 0 0
32 83 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
32 31 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
31 86 1 0 0 0 0
72 74 1 0 0 0 0
74 76 1 0 0 0 0
31 30 1 0 0 0 0
86 26 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
76 68 1 0 0 0 0
23 7 1 0 0 0 0
68 69 1 0 0 0 0
7 6 1 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
70 72 1 0 0 0 0
5 4 1 0 0 0 0
68 67 1 0 0 0 0
4 2 2 3 0 0 0
38 66 1 0 0 0 0
2 1 1 0 0 0 0
66 43 1 0 0 0 0
2 3 1 0 0 0 0
36 37 1 0 0 0 0
43 41 1 0 0 0 0
78 80 1 1 0 0 0
41 40 1 0 0 0 0
32 33 1 1 0 0 0
40 39 1 0 0 0 0
86 87 1 1 0 0 0
39 38 1 0 0 0 0
7 8 1 6 0 0 0
78 79 1 0 0 0 0
41 42 1 0 0 0 0
26 27 1 6 0 0 0
43 44 1 0 0 0 0
7 9 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
9 11 1 0 0 0 0
9 10 2 0 0 0 0
48 49 1 0 0 0 0
54 55 1 0 0 0 0
52 53 1 0 0 0 0
58 59 1 0 0 0 0
72 73 1 0 0 0 0
70 71 1 0 0 0 0
76 77 1 0 0 0 0
47 48 1 0 0 0 0
45 44 1 0 0 0 0
38 37 1 0 0 0 0
66 67 1 0 0 0 0
14 15 1 0 0 0 0
12 11 1 0 0 0 0
59153 1 0 0 0 0
55149 1 0 0 0 0
54148 1 1 0 0 0
50143 1 1 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
52144 1 6 0 0 0
58152 1 1 0 0 0
56150 1 6 0 0 0
57151 1 0 0 0 0
77171 1 0 0 0 0
73167 1 0 0 0 0
72166 1 6 0 0 0
68161 1 6 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
70162 1 6 0 0 0
76170 1 1 0 0 0
74168 1 1 0 0 0
75169 1 0 0 0 0
45139 1 6 0 0 0
60154 1 1 0 0 0
61155 1 0 0 0 0
62156 1 6 0 0 0
63157 1 0 0 0 0
64158 1 1 0 0 0
65159 1 0 0 0 0
48141 1 0 0 0 0
48142 1 0 0 0 0
47140 1 6 0 0 0
38133 1 6 0 0 0
41136 1 1 0 0 0
42137 1 0 0 0 0
43138 1 1 0 0 0
66160 1 6 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
12100 1 1 0 0 0
17105 1 6 0 0 0
18106 1 0 0 0 0
19107 1 1 0 0 0
20108 1 0 0 0 0
21109 1 6 0 0 0
22110 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
14101 1 1 0 0 0
16104 1 0 0 0 0
28119 1 6 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
23111 1 6 0 0 0
35130 1 0 0 0 0
35131 1 0 0 0 0
36132 1 1 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
83176 1 6 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
31124 1 1 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
4 94 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
8 99 1 0 0 0 0
79172 1 0 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
82175 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032426
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@](O[H])(C(=O)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])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H96O28/c1-23(2)10-9-16-59(77,54(76)87-51-45(73)40(68)36(64)29(20-60)82-51)27-13-18-56(6)26(27)11-12-31-55(5)17-15-33(58(8,53(74)75)32(55)14-19-57(31,56)7)84-52-47(86-49-43(71)39(67)35(63)25(4)81-49)46(28(61)21-78-52)85-50-44(72)41(69)37(65)30(83-50)22-79-48-42(70)38(66)34(62)24(3)80-48/h10,24-52,60-73,77H,9,11-22H2,1-8H3,(H,74,75)/t24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,55+,56+,57+,58+,59-/m0/s1
> <INCHI_KEY>
NRPFCFFFZYTKIQ-FPUGYRDLSA-N
> <FORMULA>
C59H96O28
> <MOLECULAR_WEIGHT>
1253.389
> <EXACT_MASS>
1252.608812451
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
129.43444884101314
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,6R,7S,10R,11R,14S,15S)-5-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-1-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-6-carboxylic acid
> <ALOGPS_LOGP>
-0.37
> <JCHEM_LOGP>
-1.1693068106666629
> <ALOGPS_LOGS>
-2.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.5805512451467
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.06932990694665
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628761762761
> <JCHEM_POLAR_SURFACE_AREA>
450.12000000000006
> <JCHEM_REFRACTIVITY>
291.88130000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6R,7S,10R,11R,14S,15S)-5-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-1-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)
RDKit 3D
183191 0 0 0 0 0 0 0 0999 V2000
1.4049 -2.1690 -10.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 -1.7944 -9.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 -0.5291 -8.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -2.5716 -8.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -2.3858 -7.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -3.6430 -6.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 -4.2480 -5.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5557 -4.7794 -7.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -5.4649 -4.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 -5.5666 -4.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -6.4302 -5.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 -7.6023 -4.2822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3666 -8.7435 -5.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -9.9823 -4.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3328 -11.1436 -5.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 -11.3645 -5.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 -10.0240 -3.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4538 -11.2259 -2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5925 -8.8319 -2.3554 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4550 -8.7869 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -7.5222 -3.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8603 -6.4371 -2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -3.2043 -5.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1975 -3.7513 -4.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -2.7889 -3.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 -1.5706 -3.7034 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2071 -0.5950 -4.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 -2.2491 -4.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2458 -2.9772 -2.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -2.1299 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -1.6431 -1.1701 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0537 -0.9253 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2833 -1.2896 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 -1.5014 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 -0.8778 2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 0.5970 2.6470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5414 0.6616 3.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 1.2682 4.3606 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9996 0.4742 5.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0887 -0.4166 6.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 0.3562 6.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1933 -0.4257 6.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 1.7362 6.1385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5673 2.1743 6.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 3.5976 6.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6880 4.3047 7.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 5.7318 6.9831 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5541 6.3874 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 6.0866 6.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 6.2206 7.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7784 6.6340 6.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 5.6941 5.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9862 6.2888 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 4.3291 5.7137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5473 3.3287 4.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 3.8398 6.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8957 2.5954 7.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 4.9004 7.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4609 5.1250 8.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 6.1872 7.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2904 7.5925 7.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 5.4406 7.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4496 5.7791 8.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 3.9281 7.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1997 3.3026 6.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 1.5852 4.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4770 2.7977 3.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 2.5669 2.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8981 3.7737 1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 3.9434 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5200 2.8988 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 4.0188 1.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7100 5.3814 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 3.4937 2.6318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8339 3.1716 2.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 2.2484 2.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0604 1.2046 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 1.3518 1.3058 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5738 1.4997 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 2.7903 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 3.4964 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 3.2749 0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 0.6467 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7541 1.0631 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 0.5622 -2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 -0.8127 -2.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2168 -0.5468 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -1.3793 -11.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 -2.3068 -10.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -3.0993 -10.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 0.2950 -9.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 -0.6570 -8.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 -0.2170 -7.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -3.4633 -9.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 -2.0965 -7.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0687 -1.5574 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 -3.3951 -5.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -4.4187 -6.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -5.4129 -6.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -7.7009 -3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -10.0486 -3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -12.0718 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 -10.9281 -6.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -11.8383 -6.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -9.9564 -3.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -11.9212 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -8.9391 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 -9.6978 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -7.3364 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -6.5926 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -2.5603 -6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1408 -4.7537 -4.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 -3.8029 -5.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -2.5004 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 -3.3155 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 0.0530 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 0.0528 -5.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -1.1226 -5.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2870 -1.4918 -4.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -3.2793 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -3.8916 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 -1.3017 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 -2.7728 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 -2.5698 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 -0.5887 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -1.3254 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 -2.2914 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -1.3661 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -2.5861 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 -0.9740 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -1.4743 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 1.0609 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 2.2230 4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -1.0959 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -1.0451 6.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 0.5028 7.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 0.1843 7.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 2.4293 6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 3.8796 5.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 5.9755 5.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 7.4763 7.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 5.9938 8.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 7.0242 7.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 5.5843 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 5.6413 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 6.4539 4.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 7.2672 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 4.4185 6.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 3.5538 3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.6235 6.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 2.0715 6.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 4.5368 8.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 5.6379 8.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 5.9786 8.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 7.7566 7.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 5.7888 6.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1543 5.1640 7.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 3.5552 8.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9698 2.3566 6.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 0.7639 4.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 1.7521 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 4.9094 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 3.0978 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 1.8824 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 2.9150 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 3.4914 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 5.9297 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 4.2679 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 3.9640 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 1.8760 3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 1.1701 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 1.8546 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 2.2431 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 0.5632 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 4.0870 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 1.0580 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 0.7200 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 2.1562 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 1.3287 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 0.5351 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 0.2336 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -1.4525 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 -0.1952 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
74 75 1 0
56 57 1 0
54 56 1 0
56 58 1 0
58 50 1 0
50 51 1 0
51 52 1 0
12 21 1 0
21 19 1 0
19 17 1 0
17 14 1 0
14 13 1 0
13 12 1 0
17 18 1 0
19 20 1 0
21 22 1 0
52 54 1 0
15 16 1 0
28 26 1 0
50 49 1 0
45 64 1 0
64 62 1 0
25 24 1 0
24 23 1 0
23 28 1 0
26 25 1 0
35 36 1 0
62 60 1 0
60 47 1 0
47 46 1 0
46 45 1 0
35 34 1 0
36 78 1 0
78 83 1 0
32 34 1 0
32 83 1 0
60 61 1 0
62 63 1 0
64 65 1 0
32 31 1 0
83 84 1 0
84 85 1 0
85 86 1 0
31 86 1 0
72 74 1 0
74 76 1 0
31 30 1 0
86 26 1 0
28 29 1 0
29 30 1 0
76 68 1 0
23 7 1 0
68 69 1 0
7 6 1 0
69 70 1 0
6 5 1 0
70 72 1 0
5 4 1 0
68 67 1 0
4 2 2 3
38 66 1 0
2 1 1 0
66 43 1 0
2 3 1 0
36 37 1 0
43 41 1 0
78 80 1 1
41 40 1 0
32 33 1 1
40 39 1 0
86 87 1 1
39 38 1 0
7 8 1 6
78 79 1 0
41 42 1 0
26 27 1 6
43 44 1 0
7 9 1 0
80 81 2 0
80 82 1 0
9 11 1 0
9 10 2 0
48 49 1 0
54 55 1 0
52 53 1 0
58 59 1 0
72 73 1 0
70 71 1 0
76 77 1 0
47 48 1 0
45 44 1 0
38 37 1 0
66 67 1 0
14 15 1 0
12 11 1 0
59153 1 0
55149 1 0
54148 1 1
50143 1 1
53145 1 0
53146 1 0
53147 1 0
52144 1 6
58152 1 1
56150 1 6
57151 1 0
77171 1 0
73167 1 0
72166 1 6
68161 1 6
71163 1 0
71164 1 0
71165 1 0
70162 1 6
76170 1 1
74168 1 1
75169 1 0
45139 1 6
60154 1 1
61155 1 0
62156 1 6
63157 1 0
64158 1 1
65159 1 0
48141 1 0
48142 1 0
47140 1 6
38133 1 6
41136 1 1
42137 1 0
43138 1 1
66160 1 6
40134 1 0
40135 1 0
12100 1 1
17105 1 6
18106 1 0
19107 1 1
20108 1 0
21109 1 6
22110 1 0
15102 1 0
15103 1 0
14101 1 1
16104 1 0
28119 1 6
25114 1 0
25115 1 0
24112 1 0
24113 1 0
23111 1 6
35130 1 0
35131 1 0
36132 1 1
34128 1 0
34129 1 0
83176 1 6
84177 1 0
84178 1 0
85179 1 0
85180 1 0
31124 1 1
29120 1 0
29121 1 0
30122 1 0
30123 1 0
6 97 1 0
6 98 1 0
5 95 1 0
5 96 1 0
4 94 1 0
1 88 1 0
1 89 1 0
1 90 1 0
3 91 1 0
3 92 1 0
3 93 1 0
33125 1 0
33126 1 0
33127 1 0
87181 1 0
87182 1 0
87183 1 0
8 99 1 0
79172 1 0
79173 1 0
79174 1 0
27116 1 0
27117 1 0
27118 1 0
82175 1 0
M END
PDB for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)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 1.405 -2.169 -10.451 0.00 0.00 C+0 HETATM 2 C UNK 0 1.953 -1.794 -9.098 0.00 0.00 C+0 HETATM 3 C UNK 0 1.373 -0.529 -8.531 0.00 0.00 C+0 HETATM 4 C UNK 0 2.877 -2.572 -8.500 0.00 0.00 C+0 HETATM 5 C UNK 0 3.513 -2.386 -7.152 0.00 0.00 C+0 HETATM 6 C UNK 0 3.527 -3.643 -6.263 0.00 0.00 C+0 HETATM 7 C UNK 0 2.164 -4.248 -5.837 0.00 0.00 C+0 HETATM 8 O UNK 0 1.556 -4.779 -7.039 0.00 0.00 O+0 HETATM 9 C UNK 0 2.453 -5.465 -4.909 0.00 0.00 C+0 HETATM 10 O UNK 0 3.407 -5.567 -4.149 0.00 0.00 O+0 HETATM 11 O UNK 0 1.505 -6.430 -5.101 0.00 0.00 O+0 HETATM 12 C UNK 0 1.631 -7.602 -4.282 0.00 0.00 C+0 HETATM 13 O UNK 0 1.367 -8.743 -5.114 0.00 0.00 O+0 HETATM 14 C UNK 0 1.461 -9.982 -4.391 0.00 0.00 C+0 HETATM 15 C UNK 0 1.333 -11.144 -5.388 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.028 -11.364 -5.754 0.00 0.00 O+0 HETATM 17 C UNK 0 0.388 -10.024 -3.293 0.00 0.00 C+0 HETATM 18 O UNK 0 0.454 -11.226 -2.519 0.00 0.00 O+0 HETATM 19 C UNK 0 0.593 -8.832 -2.355 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.455 -8.787 -1.372 0.00 0.00 O+0 HETATM 21 C UNK 0 0.594 -7.522 -3.143 0.00 0.00 C+0 HETATM 22 O UNK 0 0.860 -6.437 -2.245 0.00 0.00 O+0 HETATM 23 C UNK 0 1.174 -3.204 -5.252 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.198 -3.751 -4.806 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.729 -2.789 -3.732 0.00 0.00 C+0 HETATM 26 C UNK 0 0.231 -1.571 -3.703 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.207 -0.595 -4.848 0.00 0.00 C+0 HETATM 28 C UNK 0 1.585 -2.249 -4.098 0.00 0.00 C+0 HETATM 29 C UNK 0 2.246 -2.977 -2.933 0.00 0.00 C+0 HETATM 30 C UNK 0 2.368 -2.130 -1.680 0.00 0.00 C+0 HETATM 31 C UNK 0 0.995 -1.643 -1.170 0.00 0.00 C+0 HETATM 32 C UNK 0 1.054 -0.925 0.272 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.283 -1.290 1.010 0.00 0.00 C+0 HETATM 34 C UNK 0 2.191 -1.501 1.155 0.00 0.00 C+0 HETATM 35 C UNK 0 2.327 -0.878 2.552 0.00 0.00 C+0 HETATM 36 C UNK 0 1.915 0.597 2.647 0.00 0.00 C+0 HETATM 37 O UNK 0 0.541 0.662 3.076 0.00 0.00 O+0 HETATM 38 C UNK 0 0.390 1.268 4.361 0.00 0.00 C+0 HETATM 39 O UNK 0 1.000 0.474 5.382 0.00 0.00 O+0 HETATM 40 C UNK 0 0.089 -0.417 6.013 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.992 0.356 6.778 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.193 -0.426 6.799 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.264 1.736 6.138 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.567 2.174 6.581 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.753 3.598 6.497 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.688 4.305 7.124 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.831 5.732 6.983 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.554 6.387 7.519 0.00 0.00 C+0 HETATM 49 O UNK 0 0.518 6.087 6.612 0.00 0.00 O+0 HETATM 50 C UNK 0 1.800 6.221 7.218 0.00 0.00 C+0 HETATM 51 O UNK 0 2.778 6.634 6.246 0.00 0.00 O+0 HETATM 52 C UNK 0 2.963 5.694 5.178 0.00 0.00 C+0 HETATM 53 C UNK 0 3.986 6.289 4.216 0.00 0.00 C+0 HETATM 54 C UNK 0 3.431 4.329 5.714 0.00 0.00 C+0 HETATM 55 O UNK 0 3.547 3.329 4.696 0.00 0.00 O+0 HETATM 56 C UNK 0 2.447 3.840 6.782 0.00 0.00 C+0 HETATM 57 O UNK 0 2.896 2.595 7.333 0.00 0.00 O+0 HETATM 58 C UNK 0 2.252 4.900 7.878 0.00 0.00 C+0 HETATM 59 O UNK 0 3.461 5.125 8.625 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.080 6.187 7.747 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.290 7.593 7.606 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.304 5.441 7.205 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.450 5.779 8.001 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.080 3.928 7.209 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.200 3.303 6.564 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.111 1.585 4.614 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.477 2.798 3.926 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.105 2.567 2.655 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.898 3.774 1.893 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.766 3.943 0.765 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.520 2.899 -0.322 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.241 4.019 1.206 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.710 5.381 1.191 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.446 3.494 2.632 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.834 3.172 2.821 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.607 2.248 2.884 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.060 1.205 2.007 0.00 0.00 O+0 HETATM 78 C UNK 0 2.067 1.352 1.306 0.00 0.00 C+0 HETATM 79 C UNK 0 3.574 1.500 0.977 0.00 0.00 C+0 HETATM 80 C UNK 0 1.603 2.790 1.588 0.00 0.00 C+0 HETATM 81 O UNK 0 1.998 3.496 2.510 0.00 0.00 O+0 HETATM 82 O UNK 0 0.686 3.275 0.738 0.00 0.00 O+0 HETATM 83 C UNK 0 1.221 0.647 0.153 0.00 0.00 C+0 HETATM 84 C UNK 0 1.754 1.063 -1.232 0.00 0.00 C+0 HETATM 85 C UNK 0 0.966 0.562 -2.440 0.00 0.00 C+0 HETATM 86 C UNK 0 0.257 -0.813 -2.289 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.217 -0.547 -1.869 0.00 0.00 C+0 HETATM 88 H UNK 0 1.619 -1.379 -11.179 0.00 0.00 H+0 HETATM 89 H UNK 0 0.320 -2.307 -10.395 0.00 0.00 H+0 HETATM 90 H UNK 0 1.838 -3.099 -10.834 0.00 0.00 H+0 HETATM 91 H UNK 0 1.504 0.295 -9.240 0.00 0.00 H+0 HETATM 92 H UNK 0 0.301 -0.657 -8.347 0.00 0.00 H+0 HETATM 93 H UNK 0 1.835 -0.217 -7.593 0.00 0.00 H+0 HETATM 94 H UNK 0 3.216 -3.463 -9.028 0.00 0.00 H+0 HETATM 95 H UNK 0 4.558 -2.096 -7.327 0.00 0.00 H+0 HETATM 96 H UNK 0 3.069 -1.557 -6.598 0.00 0.00 H+0 HETATM 97 H UNK 0 4.113 -3.395 -5.369 0.00 0.00 H+0 HETATM 98 H UNK 0 4.101 -4.419 -6.790 0.00 0.00 H+0 HETATM 99 H UNK 0 0.871 -5.413 -6.750 0.00 0.00 H+0 HETATM 100 H UNK 0 2.647 -7.701 -3.880 0.00 0.00 H+0 HETATM 101 H UNK 0 2.467 -10.049 -3.954 0.00 0.00 H+0 HETATM 102 H UNK 0 1.707 -12.072 -4.945 0.00 0.00 H+0 HETATM 103 H UNK 0 1.903 -10.928 -6.298 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.020 -11.838 -6.605 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.623 -9.956 -3.714 0.00 0.00 H+0 HETATM 106 H UNK 0 0.045 -11.921 -3.071 0.00 0.00 H+0 HETATM 107 H UNK 0 1.525 -8.939 -1.787 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.509 -9.698 -1.018 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.404 -7.336 -3.561 0.00 0.00 H+0 HETATM 110 H UNK 0 0.274 -6.593 -1.477 0.00 0.00 H+0 HETATM 111 H UNK 0 0.942 -2.560 -6.111 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.141 -4.754 -4.378 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.885 -3.803 -5.657 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.764 -2.500 -3.945 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.739 -3.316 -2.772 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.036 0.053 -4.555 0.00 0.00 H+0 HETATM 117 H UNK 0 0.618 0.053 -5.161 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.555 -1.123 -5.742 0.00 0.00 H+0 HETATM 119 H UNK 0 2.287 -1.492 -4.465 0.00 0.00 H+0 HETATM 120 H UNK 0 3.257 -3.279 -3.221 0.00 0.00 H+0 HETATM 121 H UNK 0 1.698 -3.892 -2.682 0.00 0.00 H+0 HETATM 122 H UNK 0 3.055 -1.302 -1.870 0.00 0.00 H+0 HETATM 123 H UNK 0 2.847 -2.773 -0.934 0.00 0.00 H+0 HETATM 124 H UNK 0 0.423 -2.570 -1.028 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.094 -0.589 0.802 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.188 -1.325 2.096 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.634 -2.291 0.737 0.00 0.00 H+0 HETATM 128 H UNK 0 3.153 -1.366 0.652 0.00 0.00 H+0 HETATM 129 H UNK 0 2.067 -2.586 1.273 0.00 0.00 H+0 HETATM 130 H UNK 0 3.379 -0.974 2.851 0.00 0.00 H+0 HETATM 131 H UNK 0 1.756 -1.474 3.274 0.00 0.00 H+0 HETATM 132 H UNK 0 2.555 1.061 3.409 0.00 0.00 H+0 HETATM 133 H UNK 0 0.924 2.223 4.353 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.341 -1.096 5.266 0.00 0.00 H+0 HETATM 135 H UNK 0 0.653 -1.045 6.711 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.691 0.503 7.822 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.887 0.184 7.117 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.501 2.429 6.510 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.835 3.880 5.444 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.916 5.976 5.915 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.653 7.476 7.572 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.327 5.994 8.517 0.00 0.00 H+0 HETATM 143 H UNK 0 1.784 7.024 7.964 0.00 0.00 H+0 HETATM 144 H UNK 0 2.021 5.584 4.627 0.00 0.00 H+0 HETATM 145 H UNK 0 4.151 5.641 3.350 0.00 0.00 H+0 HETATM 146 H UNK 0 4.946 6.454 4.719 0.00 0.00 H+0 HETATM 147 H UNK 0 3.647 7.267 3.859 0.00 0.00 H+0 HETATM 148 H UNK 0 4.426 4.418 6.164 0.00 0.00 H+0 HETATM 149 H UNK 0 2.937 3.554 3.959 0.00 0.00 H+0 HETATM 150 H UNK 0 1.484 3.624 6.307 0.00 0.00 H+0 HETATM 151 H UNK 0 3.215 2.071 6.571 0.00 0.00 H+0 HETATM 152 H UNK 0 1.506 4.537 8.592 0.00 0.00 H+0 HETATM 153 H UNK 0 4.066 5.638 8.060 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.972 5.979 8.818 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.185 7.757 7.969 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.539 5.789 6.191 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.154 5.164 7.712 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.065 3.555 8.240 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.970 2.357 6.482 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.750 0.764 4.264 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.597 1.752 2.128 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.484 4.909 0.329 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.142 3.098 -1.201 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.728 1.882 0.017 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.474 2.915 -0.639 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.888 3.491 0.496 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.047 5.930 1.651 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.201 4.268 3.369 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.332 3.964 2.537 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.789 1.876 3.898 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.031 1.170 2.135 0.00 0.00 H+0 HETATM 172 H UNK 0 4.135 1.855 1.851 0.00 0.00 H+0 HETATM 173 H UNK 0 3.744 2.243 0.189 0.00 0.00 H+0 HETATM 174 H UNK 0 4.036 0.563 0.659 0.00 0.00 H+0 HETATM 175 H UNK 0 0.334 4.087 1.164 0.00 0.00 H+0 HETATM 176 H UNK 0 0.208 1.058 0.214 0.00 0.00 H+0 HETATM 177 H UNK 0 2.788 0.720 -1.344 0.00 0.00 H+0 HETATM 178 H UNK 0 1.809 2.156 -1.305 0.00 0.00 H+0 HETATM 179 H UNK 0 0.230 1.329 -2.718 0.00 0.00 H+0 HETATM 180 H UNK 0 1.683 0.535 -3.270 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.295 0.234 -1.112 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.694 -1.452 -1.481 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.838 -0.195 -2.696 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 4 1 3 CONECT 3 2 91 92 93 CONECT 4 5 2 94 CONECT 5 6 4 95 96 CONECT 6 7 5 97 98 CONECT 7 23 6 8 9 CONECT 8 7 99 CONECT 9 7 11 10 CONECT 10 9 CONECT 11 9 12 CONECT 12 21 13 11 100 CONECT 13 14 12 CONECT 14 17 13 15 101 CONECT 15 16 14 102 103 CONECT 16 15 104 CONECT 17 19 14 18 105 CONECT 18 17 106 CONECT 19 21 17 20 107 CONECT 20 19 108 CONECT 21 12 19 22 109 CONECT 22 21 110 CONECT 23 24 28 7 111 CONECT 24 25 23 112 113 CONECT 25 24 26 114 115 CONECT 26 28 25 86 27 CONECT 27 26 116 117 118 CONECT 28 26 23 29 119 CONECT 29 28 30 120 121 CONECT 30 31 29 122 123 CONECT 31 32 86 30 124 CONECT 32 34 83 31 33 CONECT 33 32 125 126 127 CONECT 34 35 32 128 129 CONECT 35 36 34 130 131 CONECT 36 35 78 37 132 CONECT 37 36 38 CONECT 38 66 39 37 133 CONECT 39 40 38 CONECT 40 41 39 134 135 CONECT 41 43 40 42 136 CONECT 42 41 137 CONECT 43 66 41 44 138 CONECT 44 43 45 CONECT 45 64 46 44 139 CONECT 46 47 45 CONECT 47 60 46 48 140 CONECT 48 49 47 141 142 CONECT 49 50 48 CONECT 50 58 51 49 143 CONECT 51 50 52 CONECT 52 51 54 53 144 CONECT 53 52 145 146 147 CONECT 54 56 52 55 148 CONECT 55 54 149 CONECT 56 57 54 58 150 CONECT 57 56 151 CONECT 58 56 50 59 152 CONECT 59 58 153 CONECT 60 62 47 61 154 CONECT 61 60 155 CONECT 62 64 60 63 156 CONECT 63 62 157 CONECT 64 45 62 65 158 CONECT 65 64 159 CONECT 66 38 43 67 160 CONECT 67 68 66 CONECT 68 76 69 67 161 CONECT 69 68 70 CONECT 70 69 72 71 162 CONECT 71 70 163 164 165 CONECT 72 74 70 73 166 CONECT 73 72 167 CONECT 74 75 72 76 168 CONECT 75 74 169 CONECT 76 74 68 77 170 CONECT 77 76 171 CONECT 78 36 83 80 79 CONECT 79 78 172 173 174 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 175 CONECT 83 78 32 84 176 CONECT 84 83 85 177 178 CONECT 85 84 86 179 180 CONECT 86 85 31 26 87 CONECT 87 86 181 182 183 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 3 CONECT 92 3 CONECT 93 3 CONECT 94 4 CONECT 95 5 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 8 CONECT 100 12 CONECT 101 14 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 17 CONECT 106 18 CONECT 107 19 CONECT 108 20 CONECT 109 21 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 27 CONECT 117 27 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 30 CONECT 123 30 CONECT 124 31 CONECT 125 33 CONECT 126 33 CONECT 127 33 CONECT 128 34 CONECT 129 34 CONECT 130 35 CONECT 131 35 CONECT 132 36 CONECT 133 38 CONECT 134 40 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 45 CONECT 140 47 CONECT 141 48 CONECT 142 48 CONECT 143 50 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 53 CONECT 148 54 CONECT 149 55 CONECT 150 56 CONECT 151 57 CONECT 152 58 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 62 CONECT 157 63 CONECT 158 64 CONECT 159 65 CONECT 160 66 CONECT 161 68 CONECT 162 70 CONECT 163 71 CONECT 164 71 CONECT 165 71 CONECT 166 72 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 76 CONECT 171 77 CONECT 172 79 CONECT 173 79 CONECT 174 79 CONECT 175 82 CONECT 176 83 CONECT 177 84 CONECT 178 84 CONECT 179 85 CONECT 180 85 CONECT 181 87 CONECT 182 87 CONECT 183 87 MASTER 0 0 0 0 0 0 0 0 183 0 382 0 END 3D PDB for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)SMILES for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)[H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@](O[H])(C(=O)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])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)InChI=1S/C59H96O28/c1-23(2)10-9-16-59(77,54(76)87-51-45(73)40(68)36(64)29(20-60)82-51)27-13-18-56(6)26(27)11-12-31-55(5)17-15-33(58(8,53(74)75)32(55)14-19-57(31,56)7)84-52-47(86-49-43(71)39(67)35(63)25(4)81-49)46(28(61)21-78-52)85-50-44(72)41(69)37(65)30(83-50)22-79-48-42(70)38(66)34(62)24(3)80-48/h10,24-52,60-73,77H,9,11-22H2,1-8H3,(H,74,75)/t24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,55+,56+,57+,58+,59-/m0/s1 Structure for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+)
3D Structure for NP0032426 (3beta,20S-dihydroxydammar-24-en-21,28-dioic acid 3-O-{[alpha-L-rhamnopyra+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1253.3890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1252.60881 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5S,6R,7S,10R,11R,14S,15S)-5-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-1-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5S,6R,7S,10R,11R,14S,15S)-5-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-1-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@](O[H])(C(=O)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])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O28/c1-23(2)10-9-16-59(77,54(76)87-51-45(73)40(68)36(64)29(20-60)82-51)27-13-18-56(6)26(27)11-12-31-55(5)17-15-33(58(8,53(74)75)32(55)14-19-57(31,56)7)84-52-47(86-49-43(71)39(67)35(63)25(4)81-49)46(28(61)21-78-52)85-50-44(72)41(69)37(65)30(83-50)22-79-48-42(70)38(66)34(62)24(3)80-48/h10,24-52,60-73,77H,9,11-22H2,1-8H3,(H,74,75)/t24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,55+,56+,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NRPFCFFFZYTKIQ-FPUGYRDLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
