Showing NP-Card for (3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+ (NP0036897)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:57:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036897 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL2071435 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. (3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+ is found in Machilus yaoshansis. (3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+ was first documented in 2012 (Gan, M., et al.). Based on a literature review very few articles have been published on CHEMBL2071435. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)
Mrv1652306202121573D
163170 0 0 0 0 999 V2000
6.1410 6.4241 -3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 4.9701 -3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2692 4.7282 -3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4862 2.5169 -3.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5822 1.8691 -2.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6115 0.3147 -2.4053 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8020 -0.0761 -3.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -0.1882 -0.9423 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7622 0.3694 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 -0.2001 1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3086 -1.5606 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.7766 -3.6703 2.0939 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)
RDKit 3D
163170 0 0 0 0 0 0 0 0999 V2000
6.1410 6.4241 -3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 4.9701 -3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2692 4.7282 -3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 4.0065 -3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 2.5169 -3.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5822 1.8691 -2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6115 0.3147 -2.4053 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8020 -0.0761 -3.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -0.1882 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7622 0.3694 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 -0.2001 1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3086 -1.5606 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 -2.2186 2.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7766 -3.6703 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -4.3924 3.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 -1.5062 3.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1279 -2.0741 4.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 -0.0361 3.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5666 0.6538 4.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7545 0.6283 2.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2369 1.9679 2.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 -0.3524 -3.1549 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6615 -1.8451 -3.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -2.5990 -3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3753 -0.6477 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3173 -0.6708 0.5622 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3407 0.2272 0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 1.4436 0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2122 2.4594 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 2.8236 -1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 1.9872 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3522 3.1926 2.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 0.9580 2.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9917 1.0348 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 1.8757 2.9227 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7430 3.2283 2.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 4.1007 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 4.2132 2.6177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5943 5.2755 3.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 2.9091 3.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3854 2.7960 3.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 1.7391 2.6210 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7515 0.4873 3.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -0.4904 2.0393 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9738 -0.7479 2.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 -2.1300 3.2060 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9616 -2.7485 2.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 -2.1814 1.9781 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9104 -2.8813 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1215 -2.3423 3.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3849 -1.6877 3.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3768 -1.7570 4.4503 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1221 -2.0784 5.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 -2.3176 4.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0446 -3.7140 4.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 -1.9166 -2.2650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0622 -3.1521 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 -2.1603 -3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -1.7451 -2.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3870 -3.0760 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 -2.8723 -3.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 -1.8657 -2.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2257 -2.5386 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7620 6.9552 -4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 6.8910 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2267 6.5639 -3.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8533 5.1219 -4.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 3.6725 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 5.2359 -2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 4.3052 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2549 2.1080 -4.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 2.2900 -4.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 2.2495 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5109 2.2243 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5581 0.3958 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7517 0.1065 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7399 -1.2831 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 -0.1515 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 -2.2391 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 -4.1716 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 -3.7036 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4522 -5.3228 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -1.5699 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 -3.0499 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 0.0551 4.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 0.0337 4.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 0.7114 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 2.4500 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 0.1692 -4.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9790 -1.9185 -4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4469 -2.3117 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 -3.1553 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 -3.3338 -4.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 -1.9302 -5.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 -0.7547 -5.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -0.2703 -4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 -0.7905 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 1.6157 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 1.3203 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.5302 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 0.3248 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 -0.1441 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -1.8879 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 1.2068 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 1.3482 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 1.5230 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 0.6432 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -0.5590 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 -1.6754 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1274 1.2431 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 2.0199 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4485 3.3699 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9624 3.4793 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 2.2494 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 3.4624 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 1.1975 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4548 1.4982 3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 5.0815 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 3.7203 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 4.4986 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 5.2659 3.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 2.9228 4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 1.9177 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 1.7631 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -0.1343 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -1.1657 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 -2.6709 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1803 -1.1193 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0047 -3.9575 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9006 -2.4743 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2791 -2.7674 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3327 -3.4033 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7543 -1.6391 4.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3575 -0.6632 4.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7524 -2.9256 5.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 -1.8176 5.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0927 -4.2233 4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -3.2229 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 -4.0860 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -3.1325 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -3.0629 -4.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -1.3235 -4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 -2.2898 -3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 -1.3217 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -3.5784 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -3.7604 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8705 -2.5303 -4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 -3.8426 -3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.8447 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 -3.4668 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -1.8932 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
39 38 1 0
43 44 1 0
45 46 1 0
56 57 1 0
35 36 1 0
50 51 1 0
52 53 1 0
54 55 1 0
35 34 1 0
36 68 1 0
68 71 1 0
31 34 1 0
31 71 1 0
14 15 1 0
11 20 1 0
31 30 1 0
71 72 1 0
72 73 1 0
73 74 1 0
30 74 1 0
20 18 1 0
18 16 1 0
16 13 1 0
13 12 1 0
30 29 1 0
74 25 1 0
27 28 1 0
28 29 1 0
27 25 1 0
12 11 1 0
16 17 1 0
62 64 1 0
64 66 1 0
25 24 1 0
24 23 1 0
23 22 1 0
22 27 1 0
66 58 1 0
22 7 1 0
58 59 1 0
10 9 1 0
9 7 1 0
59 60 1 0
68 69 1 1
36 37 1 0
60 62 1 0
68 70 1 0
58 57 1 0
31 32 1 1
74 75 1 1
27109 1 1
7 8 1 6
64 65 1 0
71156 1 6
18 19 1 0
30114 1 6
20 21 1 0
25 26 1 6
47 54 1 0
22101 1 6
54 52 1 0
7 6 1 0
52 50 1 0
6 5 1 0
50 49 1 0
5 4 1 0
49 48 1 0
4 2 2 3
48 47 1 0
2 1 1 0
38 56 1 0
2 3 1 0
56 45 1 0
32115 1 0
45 43 1 0
32 33 2 0
43 40 1 0
40 41 1 0
40 39 1 0
41 42 1 0
13 14 1 0
11 10 1 0
47 46 1 0
62 63 1 0
60 61 1 0
66 67 1 0
38 37 1 0
11 90 1 1
16 95 1 6
17 96 1 0
18 97 1 1
19 98 1 0
20 99 1 6
21100 1 0
14 92 1 0
14 93 1 0
13 91 1 1
15 94 1 0
47129 1 1
50132 1 6
51133 1 0
52134 1 1
53135 1 0
54136 1 6
55137 1 0
49130 1 0
49131 1 0
67149 1 0
63145 1 0
62144 1 1
58139 1 1
61141 1 0
61142 1 0
61143 1 0
60140 1 6
66148 1 1
64146 1 6
65147 1 0
44127 1 0
38121 1 1
43126 1 6
45128 1 1
56138 1 1
40122 1 1
35118 1 0
35119 1 0
36120 1 1
34116 1 0
34117 1 0
72157 1 0
72158 1 0
73159 1 0
73160 1 0
28110 1 0
28111 1 0
29112 1 0
29113 1 0
24104 1 0
24105 1 0
23102 1 0
23103 1 0
9 88 1 0
9 89 1 0
69150 1 0
69151 1 0
69152 1 0
70153 1 0
70154 1 0
70155 1 0
75161 1 0
75162 1 0
75163 1 0
8 87 1 0
26106 1 0
26107 1 0
26108 1 0
6 85 1 0
6 86 1 0
5 83 1 0
5 84 1 0
4 82 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 0
3 80 1 0
3 81 1 0
41123 1 0
41124 1 0
42125 1 0
M END
3D SDF for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)
Mrv1652306202121573D
163170 0 0 0 0 999 V2000
6.1410 6.4241 -3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 4.9701 -3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2692 4.7282 -3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 4.0065 -3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 2.5169 -3.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5822 1.8691 -2.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6115 0.3147 -2.4053 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8020 -0.0761 -3.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -0.1882 -0.9423 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7622 0.3694 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 -0.2001 1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3086 -1.5606 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 -2.2186 2.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7766 -3.6703 2.0939 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6074 -4.3924 3.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 -1.5062 3.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1279 -2.0741 4.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 -0.0361 3.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5666 0.6538 4.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7545 0.6283 2.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2369 1.9679 2.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 -0.3524 -3.1549 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6615 -1.8451 -3.5239 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3331 -2.5990 -3.3134 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2429 -1.5070 -3.2472 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9467 -1.0855 -4.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 -0.4113 -2.4696 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2306 0.8718 -2.3284 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9177 0.5912 -1.5849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0715 -0.5231 -2.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3962 -0.6865 -1.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3629 -1.1102 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 -0.6477 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 0.6851 -1.7677 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6137 0.6151 -2.1945 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3259 -0.6185 -1.6463 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1337 -0.5634 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -0.6708 0.5622 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3407 0.2272 0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 1.4436 0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2122 2.4594 0.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4381 2.8236 -1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 1.9872 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3522 3.1926 2.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 0.9580 2.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9917 1.0348 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 1.8757 2.9227 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7430 3.2283 2.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 4.1007 2.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5000 4.2132 2.6177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5943 5.2755 3.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 2.9091 3.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3854 2.7960 3.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 1.7391 2.6210 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7515 0.4873 3.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -0.4904 2.0393 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9738 -0.7479 2.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 -2.1300 3.2060 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9616 -2.7485 2.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 -2.1814 1.9781 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9104 -2.8813 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1215 -2.3423 3.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3849 -1.6877 3.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3768 -1.7570 4.4503 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1221 -2.0784 5.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 -2.3176 4.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0446 -3.7140 4.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 -1.9166 -2.2650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0622 -3.1521 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 -2.1603 -3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -1.7451 -2.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3870 -3.0760 -2.6616 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0169 -2.8723 -3.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8947 -1.8657 -2.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2257 -2.5386 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7620 6.9552 -4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 6.8910 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2267 6.5639 -3.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8533 5.1219 -4.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 3.6725 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 5.2359 -2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 4.3052 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2549 2.1080 -4.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 2.2900 -4.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 2.2495 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5109 2.2243 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5581 0.3958 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7517 0.1065 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7399 -1.2831 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 -0.1515 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 -2.2391 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 -4.1716 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 -3.7036 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4522 -5.3228 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -1.5699 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 -3.0499 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 0.0551 4.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 0.0337 4.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 0.7114 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 2.4500 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 0.1692 -4.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9790 -1.9185 -4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4469 -2.3117 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 -3.1553 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 -3.3338 -4.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 -1.9302 -5.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 -0.7547 -5.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -0.2703 -4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 -0.7905 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 1.6157 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 1.3203 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.5302 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 0.3248 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 -0.1441 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -1.8879 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 1.2068 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 1.3482 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 1.5230 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 0.6432 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -0.5590 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 -1.6754 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1274 1.2431 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 2.0199 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4485 3.3699 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9624 3.4793 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 2.2494 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 3.4624 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 1.1975 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4548 1.4982 3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 5.0815 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 3.7203 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 4.4986 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 5.2659 3.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 2.9228 4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 1.9177 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 1.7631 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -0.1343 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -1.1657 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 -2.6709 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1803 -1.1193 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0047 -3.9575 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9006 -2.4743 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2791 -2.7674 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3327 -3.4033 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7543 -1.6391 4.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3575 -0.6632 4.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7524 -2.9256 5.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 -1.8176 5.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0927 -4.2233 4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -3.2229 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 -4.0860 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -3.1325 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -3.0629 -4.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -1.3235 -4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 -2.2898 -3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 -1.3217 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -3.5784 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -3.7604 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8705 -2.5303 -4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 -3.8426 -3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.8447 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 -3.4668 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -1.8932 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
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56 57 1 0 0 0 0
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50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
35 34 1 0 0 0 0
36 68 1 0 0 0 0
68 71 1 0 0 0 0
31 34 1 0 0 0 0
31 71 1 0 0 0 0
14 15 1 0 0 0 0
11 20 1 0 0 0 0
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73 74 1 0 0 0 0
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20 18 1 0 0 0 0
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13 12 1 0 0 0 0
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74 25 1 0 0 0 0
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28 29 1 0 0 0 0
27 25 1 0 0 0 0
12 11 1 0 0 0 0
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62 64 1 0 0 0 0
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25 24 1 0 0 0 0
24 23 1 0 0 0 0
23 22 1 0 0 0 0
22 27 1 0 0 0 0
66 58 1 0 0 0 0
22 7 1 0 0 0 0
58 59 1 0 0 0 0
10 9 1 0 0 0 0
9 7 1 0 0 0 0
59 60 1 0 0 0 0
68 69 1 1 0 0 0
36 37 1 0 0 0 0
60 62 1 0 0 0 0
68 70 1 0 0 0 0
58 57 1 0 0 0 0
31 32 1 1 0 0 0
74 75 1 1 0 0 0
27109 1 1 0 0 0
7 8 1 6 0 0 0
64 65 1 0 0 0 0
71156 1 6 0 0 0
18 19 1 0 0 0 0
30114 1 6 0 0 0
20 21 1 0 0 0 0
25 26 1 6 0 0 0
47 54 1 0 0 0 0
22101 1 6 0 0 0
54 52 1 0 0 0 0
7 6 1 0 0 0 0
52 50 1 0 0 0 0
6 5 1 0 0 0 0
50 49 1 0 0 0 0
5 4 1 0 0 0 0
49 48 1 0 0 0 0
4 2 2 3 0 0 0
48 47 1 0 0 0 0
2 1 1 0 0 0 0
38 56 1 0 0 0 0
2 3 1 0 0 0 0
56 45 1 0 0 0 0
32115 1 0 0 0 0
45 43 1 0 0 0 0
32 33 2 0 0 0 0
43 40 1 0 0 0 0
40 41 1 0 0 0 0
40 39 1 0 0 0 0
41 42 1 0 0 0 0
13 14 1 0 0 0 0
11 10 1 0 0 0 0
47 46 1 0 0 0 0
62 63 1 0 0 0 0
60 61 1 0 0 0 0
66 67 1 0 0 0 0
38 37 1 0 0 0 0
11 90 1 1 0 0 0
16 95 1 6 0 0 0
17 96 1 0 0 0 0
18 97 1 1 0 0 0
19 98 1 0 0 0 0
20 99 1 6 0 0 0
21100 1 0 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
13 91 1 1 0 0 0
15 94 1 0 0 0 0
47129 1 1 0 0 0
50132 1 6 0 0 0
51133 1 0 0 0 0
52134 1 1 0 0 0
53135 1 0 0 0 0
54136 1 6 0 0 0
55137 1 0 0 0 0
49130 1 0 0 0 0
49131 1 0 0 0 0
67149 1 0 0 0 0
63145 1 0 0 0 0
62144 1 1 0 0 0
58139 1 1 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
61143 1 0 0 0 0
60140 1 6 0 0 0
66148 1 1 0 0 0
64146 1 6 0 0 0
65147 1 0 0 0 0
44127 1 0 0 0 0
38121 1 1 0 0 0
43126 1 6 0 0 0
45128 1 1 0 0 0
56138 1 1 0 0 0
40122 1 1 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
36120 1 1 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
73159 1 0 0 0 0
73160 1 0 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
29112 1 0 0 0 0
29113 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
75161 1 0 0 0 0
75162 1 0 0 0 0
75163 1 0 0 0 0
8 87 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
4 82 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
42125 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036897
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4(C([H])=O)C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H88O22/c1-24(2)9-8-15-53(67,23-69-46-41(65)39(63)36(60)29(19-54)71-46)27-12-16-50(6)26(27)10-11-32-51(50,7)17-13-31-49(4,5)33(14-18-52(31,32)22-56)73-48-44(75-47-42(66)38(62)34(58)25(3)70-47)43(37(61)30(20-55)72-48)74-45-40(64)35(59)28(57)21-68-45/h9,22,25-48,54-55,57-67H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45-,46+,47-,48-,50+,51+,52+,53+/m0/s1
> <INCHI_KEY>
UHNNTEUYUIBRLK-GIVFAMPTSA-N
> <FORMULA>
C53H88O22
> <MOLECULAR_WEIGHT>
1077.265
> <EXACT_MASS>
1076.576724474
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
113.06320516817848
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11R,14S,15R)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-6,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde
> <ALOGPS_LOGP>
0.49
> <JCHEM_LOGP>
-0.5792286919999985
> <ALOGPS_LOGS>
-3.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.195542445250833
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757006614504318
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773201200664
> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003
> <JCHEM_REFRACTIVITY>
260.1259000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11R,14S,15R)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-6,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)
RDKit 3D
163170 0 0 0 0 0 0 0 0999 V2000
6.1410 6.4241 -3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 4.9701 -3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2692 4.7282 -3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 4.0065 -3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 2.5169 -3.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5822 1.8691 -2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6115 0.3147 -2.4053 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8020 -0.0761 -3.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -0.1882 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7622 0.3694 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 -0.2001 1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3086 -1.5606 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 -2.2186 2.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7766 -3.6703 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -4.3924 3.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 -1.5062 3.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1279 -2.0741 4.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 -0.0361 3.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5666 0.6538 4.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7545 0.6283 2.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2369 1.9679 2.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 -0.3524 -3.1549 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6615 -1.8451 -3.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -2.5990 -3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -1.5070 -3.2472 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9467 -1.0855 -4.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 -0.4113 -2.4696 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2306 0.8718 -2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 0.5912 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 -0.5231 -2.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3962 -0.6865 -1.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3629 -1.1102 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 -0.6477 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 0.6851 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6137 0.6151 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 -0.6185 -1.6463 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1337 -0.5634 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -0.6708 0.5622 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3407 0.2272 0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 1.4436 0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2122 2.4594 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 2.8236 -1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 1.9872 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3522 3.1926 2.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 0.9580 2.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9917 1.0348 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 1.8757 2.9227 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7430 3.2283 2.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 4.1007 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 4.2132 2.6177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5943 5.2755 3.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 2.9091 3.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3854 2.7960 3.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 1.7391 2.6210 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7515 0.4873 3.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -0.4904 2.0393 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9738 -0.7479 2.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 -2.1300 3.2060 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9616 -2.7485 2.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 -2.1814 1.9781 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9104 -2.8813 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1215 -2.3423 3.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3849 -1.6877 3.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3768 -1.7570 4.4503 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1221 -2.0784 5.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 -2.3176 4.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0446 -3.7140 4.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 -1.9166 -2.2650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0622 -3.1521 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 -2.1603 -3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -1.7451 -2.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3870 -3.0760 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 -2.8723 -3.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 -1.8657 -2.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2257 -2.5386 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7620 6.9552 -4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 6.8910 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2267 6.5639 -3.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8533 5.1219 -4.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 3.6725 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 5.2359 -2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 4.3052 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2549 2.1080 -4.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 2.2900 -4.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 2.2495 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5109 2.2243 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5581 0.3958 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7517 0.1065 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7399 -1.2831 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 -0.1515 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 -2.2391 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 -4.1716 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 -3.7036 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4522 -5.3228 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -1.5699 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 -3.0499 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 0.0551 4.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 0.0337 4.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 0.7114 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 2.4500 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 0.1692 -4.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9790 -1.9185 -4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4469 -2.3117 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 -3.1553 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 -3.3338 -4.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 -1.9302 -5.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 -0.7547 -5.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -0.2703 -4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 -0.7905 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 1.6157 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 1.3203 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.5302 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 0.3248 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 -0.1441 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -1.8879 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 1.2068 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 1.3482 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 1.5230 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 0.6432 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -0.5590 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 -1.6754 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1274 1.2431 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 2.0199 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4485 3.3699 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9624 3.4793 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 2.2494 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 3.4624 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 1.1975 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4548 1.4982 3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 5.0815 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 3.7203 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 4.4986 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 5.2659 3.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 2.9228 4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 1.9177 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 1.7631 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -0.1343 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -1.1657 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 -2.6709 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1803 -1.1193 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0047 -3.9575 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9006 -2.4743 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2791 -2.7674 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3327 -3.4033 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7543 -1.6391 4.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3575 -0.6632 4.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7524 -2.9256 5.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 -1.8176 5.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0927 -4.2233 4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -3.2229 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 -4.0860 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -3.1325 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -3.0629 -4.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -1.3235 -4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 -2.2898 -3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 -1.3217 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -3.5784 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -3.7604 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8705 -2.5303 -4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 -3.8426 -3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.8447 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 -3.4668 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -1.8932 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
39 38 1 0
43 44 1 0
45 46 1 0
56 57 1 0
35 36 1 0
50 51 1 0
52 53 1 0
54 55 1 0
35 34 1 0
36 68 1 0
68 71 1 0
31 34 1 0
31 71 1 0
14 15 1 0
11 20 1 0
31 30 1 0
71 72 1 0
72 73 1 0
73 74 1 0
30 74 1 0
20 18 1 0
18 16 1 0
16 13 1 0
13 12 1 0
30 29 1 0
74 25 1 0
27 28 1 0
28 29 1 0
27 25 1 0
12 11 1 0
16 17 1 0
62 64 1 0
64 66 1 0
25 24 1 0
24 23 1 0
23 22 1 0
22 27 1 0
66 58 1 0
22 7 1 0
58 59 1 0
10 9 1 0
9 7 1 0
59 60 1 0
68 69 1 1
36 37 1 0
60 62 1 0
68 70 1 0
58 57 1 0
31 32 1 1
74 75 1 1
27109 1 1
7 8 1 6
64 65 1 0
71156 1 6
18 19 1 0
30114 1 6
20 21 1 0
25 26 1 6
47 54 1 0
22101 1 6
54 52 1 0
7 6 1 0
52 50 1 0
6 5 1 0
50 49 1 0
5 4 1 0
49 48 1 0
4 2 2 3
48 47 1 0
2 1 1 0
38 56 1 0
2 3 1 0
56 45 1 0
32115 1 0
45 43 1 0
32 33 2 0
43 40 1 0
40 41 1 0
40 39 1 0
41 42 1 0
13 14 1 0
11 10 1 0
47 46 1 0
62 63 1 0
60 61 1 0
66 67 1 0
38 37 1 0
11 90 1 1
16 95 1 6
17 96 1 0
18 97 1 1
19 98 1 0
20 99 1 6
21100 1 0
14 92 1 0
14 93 1 0
13 91 1 1
15 94 1 0
47129 1 1
50132 1 6
51133 1 0
52134 1 1
53135 1 0
54136 1 6
55137 1 0
49130 1 0
49131 1 0
67149 1 0
63145 1 0
62144 1 1
58139 1 1
61141 1 0
61142 1 0
61143 1 0
60140 1 6
66148 1 1
64146 1 6
65147 1 0
44127 1 0
38121 1 1
43126 1 6
45128 1 1
56138 1 1
40122 1 1
35118 1 0
35119 1 0
36120 1 1
34116 1 0
34117 1 0
72157 1 0
72158 1 0
73159 1 0
73160 1 0
28110 1 0
28111 1 0
29112 1 0
29113 1 0
24104 1 0
24105 1 0
23102 1 0
23103 1 0
9 88 1 0
9 89 1 0
69150 1 0
69151 1 0
69152 1 0
70153 1 0
70154 1 0
70155 1 0
75161 1 0
75162 1 0
75163 1 0
8 87 1 0
26106 1 0
26107 1 0
26108 1 0
6 85 1 0
6 86 1 0
5 83 1 0
5 84 1 0
4 82 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 0
3 80 1 0
3 81 1 0
41123 1 0
41124 1 0
42125 1 0
M END
PDB for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)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 6.141 6.424 -3.656 0.00 0.00 C+0 HETATM 2 C UNK 0 5.753 4.970 -3.719 0.00 0.00 C+0 HETATM 3 C UNK 0 4.269 4.728 -3.766 0.00 0.00 C+0 HETATM 4 C UNK 0 6.694 4.006 -3.713 0.00 0.00 C+0 HETATM 5 C UNK 0 6.486 2.517 -3.795 0.00 0.00 C+0 HETATM 6 C UNK 0 6.582 1.869 -2.409 0.00 0.00 C+0 HETATM 7 C UNK 0 6.612 0.315 -2.405 0.00 0.00 C+0 HETATM 8 O UNK 0 7.802 -0.076 -3.129 0.00 0.00 O+0 HETATM 9 C UNK 0 6.769 -0.188 -0.942 0.00 0.00 C+0 HETATM 10 O UNK 0 5.762 0.369 -0.105 0.00 0.00 O+0 HETATM 11 C UNK 0 5.737 -0.200 1.206 0.00 0.00 C+0 HETATM 12 O UNK 0 5.309 -1.561 1.104 0.00 0.00 O+0 HETATM 13 C UNK 0 5.196 -2.219 2.366 0.00 0.00 C+0 HETATM 14 C UNK 0 4.777 -3.670 2.094 0.00 0.00 C+0 HETATM 15 O UNK 0 4.607 -4.392 3.311 0.00 0.00 O+0 HETATM 16 C UNK 0 4.181 -1.506 3.274 0.00 0.00 C+0 HETATM 17 O UNK 0 4.128 -2.074 4.590 0.00 0.00 O+0 HETATM 18 C UNK 0 4.573 -0.036 3.426 0.00 0.00 C+0 HETATM 19 O UNK 0 3.567 0.654 4.189 0.00 0.00 O+0 HETATM 20 C UNK 0 4.755 0.628 2.062 0.00 0.00 C+0 HETATM 21 O UNK 0 5.237 1.968 2.258 0.00 0.00 O+0 HETATM 22 C UNK 0 5.412 -0.352 -3.155 0.00 0.00 C+0 HETATM 23 C UNK 0 5.662 -1.845 -3.524 0.00 0.00 C+0 HETATM 24 C UNK 0 4.333 -2.599 -3.313 0.00 0.00 C+0 HETATM 25 C UNK 0 3.243 -1.507 -3.247 0.00 0.00 C+0 HETATM 26 C UNK 0 2.947 -1.085 -4.723 0.00 0.00 C+0 HETATM 27 C UNK 0 4.032 -0.411 -2.470 0.00 0.00 C+0 HETATM 28 C UNK 0 3.231 0.872 -2.328 0.00 0.00 C+0 HETATM 29 C UNK 0 1.918 0.591 -1.585 0.00 0.00 C+0 HETATM 30 C UNK 0 1.071 -0.523 -2.255 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.396 -0.687 -1.680 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.363 -1.110 -0.204 0.00 0.00 C+0 HETATM 33 O UNK 0 0.375 -0.648 0.664 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.140 0.685 -1.768 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.614 0.615 -2.195 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.326 -0.619 -1.646 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.134 -0.563 -0.232 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.317 -0.671 0.562 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.341 0.227 0.143 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.470 1.444 0.888 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.212 2.459 0.003 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.438 2.824 -1.141 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.130 1.987 1.391 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.352 3.193 2.140 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.409 0.958 2.287 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.992 1.035 2.017 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.270 1.876 2.923 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.743 3.228 2.884 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.936 4.101 2.083 0.00 0.00 C+0 HETATM 50 C UNK 0 0.500 4.213 2.618 0.00 0.00 C+0 HETATM 51 O UNK 0 0.594 5.276 3.576 0.00 0.00 O+0 HETATM 52 C UNK 0 0.961 2.909 3.281 0.00 0.00 C+0 HETATM 53 O UNK 0 2.385 2.796 3.149 0.00 0.00 O+0 HETATM 54 C UNK 0 0.243 1.739 2.621 0.00 0.00 C+0 HETATM 55 O UNK 0 0.752 0.487 3.099 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.896 -0.490 2.039 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.974 -0.748 2.966 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.213 -2.130 3.206 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.962 -2.749 2.155 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.272 -2.181 1.978 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.910 -2.881 0.783 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.121 -2.342 3.245 0.00 0.00 C+0 HETATM 63 O UNK 0 -9.385 -1.688 3.107 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.377 -1.757 4.450 0.00 0.00 C+0 HETATM 65 O UNK 0 -8.122 -2.078 5.638 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.955 -2.318 4.544 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.045 -3.714 4.899 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.710 -1.917 -2.265 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.062 -3.152 -1.406 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.410 -2.160 -3.636 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.158 -1.745 -2.554 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.387 -3.076 -2.662 0.00 0.00 C+0 HETATM 73 C UNK 0 1.017 -2.872 -3.243 0.00 0.00 C+0 HETATM 74 C UNK 0 1.895 -1.866 -2.451 0.00 0.00 C+0 HETATM 75 C UNK 0 2.226 -2.539 -1.086 0.00 0.00 C+0 HETATM 76 H UNK 0 5.762 6.955 -4.535 0.00 0.00 H+0 HETATM 77 H UNK 0 5.721 6.891 -2.759 0.00 0.00 H+0 HETATM 78 H UNK 0 7.227 6.564 -3.626 0.00 0.00 H+0 HETATM 79 H UNK 0 3.853 5.122 -4.699 0.00 0.00 H+0 HETATM 80 H UNK 0 3.999 3.672 -3.698 0.00 0.00 H+0 HETATM 81 H UNK 0 3.779 5.236 -2.929 0.00 0.00 H+0 HETATM 82 H UNK 0 7.741 4.305 -3.654 0.00 0.00 H+0 HETATM 83 H UNK 0 7.255 2.108 -4.462 0.00 0.00 H+0 HETATM 84 H UNK 0 5.526 2.290 -4.266 0.00 0.00 H+0 HETATM 85 H UNK 0 5.771 2.249 -1.782 0.00 0.00 H+0 HETATM 86 H UNK 0 7.511 2.224 -1.938 0.00 0.00 H+0 HETATM 87 H UNK 0 8.558 0.396 -2.739 0.00 0.00 H+0 HETATM 88 H UNK 0 7.752 0.107 -0.554 0.00 0.00 H+0 HETATM 89 H UNK 0 6.740 -1.283 -0.916 0.00 0.00 H+0 HETATM 90 H UNK 0 6.748 -0.152 1.631 0.00 0.00 H+0 HETATM 91 H UNK 0 6.176 -2.239 2.860 0.00 0.00 H+0 HETATM 92 H UNK 0 5.538 -4.172 1.486 0.00 0.00 H+0 HETATM 93 H UNK 0 3.836 -3.704 1.532 0.00 0.00 H+0 HETATM 94 H UNK 0 4.452 -5.323 3.062 0.00 0.00 H+0 HETATM 95 H UNK 0 3.171 -1.570 2.852 0.00 0.00 H+0 HETATM 96 H UNK 0 4.156 -3.050 4.472 0.00 0.00 H+0 HETATM 97 H UNK 0 5.495 0.055 4.014 0.00 0.00 H+0 HETATM 98 H UNK 0 3.342 0.034 4.915 0.00 0.00 H+0 HETATM 99 H UNK 0 3.790 0.711 1.545 0.00 0.00 H+0 HETATM 100 H UNK 0 4.497 2.450 2.683 0.00 0.00 H+0 HETATM 101 H UNK 0 5.312 0.169 -4.112 0.00 0.00 H+0 HETATM 102 H UNK 0 5.979 -1.919 -4.571 0.00 0.00 H+0 HETATM 103 H UNK 0 6.447 -2.312 -2.921 0.00 0.00 H+0 HETATM 104 H UNK 0 4.426 -3.155 -2.377 0.00 0.00 H+0 HETATM 105 H UNK 0 4.156 -3.334 -4.106 0.00 0.00 H+0 HETATM 106 H UNK 0 2.566 -1.930 -5.306 0.00 0.00 H+0 HETATM 107 H UNK 0 3.839 -0.755 -5.262 0.00 0.00 H+0 HETATM 108 H UNK 0 2.225 -0.270 -4.803 0.00 0.00 H+0 HETATM 109 H UNK 0 4.204 -0.791 -1.459 0.00 0.00 H+0 HETATM 110 H UNK 0 3.784 1.616 -1.752 0.00 0.00 H+0 HETATM 111 H UNK 0 3.024 1.320 -3.306 0.00 0.00 H+0 HETATM 112 H UNK 0 1.358 1.530 -1.531 0.00 0.00 H+0 HETATM 113 H UNK 0 2.165 0.325 -0.553 0.00 0.00 H+0 HETATM 114 H UNK 0 0.889 -0.144 -3.269 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.074 -1.888 0.095 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.078 1.207 -0.803 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.650 1.348 -2.491 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.110 1.523 -1.833 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.684 0.643 -3.288 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.391 -0.559 -1.899 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.713 -1.675 0.408 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.127 1.243 1.743 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.146 2.020 -0.364 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.449 3.370 0.563 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.962 3.479 -1.631 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.488 2.249 0.542 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.475 3.462 2.487 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.583 1.198 3.345 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.455 1.498 3.936 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.423 5.082 2.078 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.941 3.720 1.055 0.00 0.00 H+0 HETATM 132 H UNK 0 1.162 4.499 1.792 0.00 0.00 H+0 HETATM 133 H UNK 0 1.518 5.266 3.893 0.00 0.00 H+0 HETATM 134 H UNK 0 0.762 2.923 4.360 0.00 0.00 H+0 HETATM 135 H UNK 0 2.601 1.918 3.550 0.00 0.00 H+0 HETATM 136 H UNK 0 0.436 1.763 1.541 0.00 0.00 H+0 HETATM 137 H UNK 0 0.597 -0.134 2.350 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.060 -1.166 2.266 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.261 -2.671 3.275 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.180 -1.119 1.722 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.005 -3.958 0.965 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.901 -2.474 0.559 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.279 -2.767 -0.105 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.333 -3.403 3.428 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.754 -1.639 4.012 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.357 -0.663 4.379 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.752 -2.926 5.963 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.422 -1.818 5.360 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.093 -4.223 4.067 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.147 -3.223 -1.259 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.756 -4.086 -1.889 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.605 -3.132 -0.415 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.027 -3.063 -4.125 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.260 -1.323 -4.326 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.491 -2.290 -3.510 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.111 -1.322 -3.571 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.333 -3.578 -1.691 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.921 -3.760 -3.332 0.00 0.00 H+0 HETATM 159 H UNK 0 0.871 -2.530 -4.272 0.00 0.00 H+0 HETATM 160 H UNK 0 1.524 -3.843 -3.311 0.00 0.00 H+0 HETATM 161 H UNK 0 1.336 -2.845 -0.535 0.00 0.00 H+0 HETATM 162 H UNK 0 2.789 -3.467 -1.220 0.00 0.00 H+0 HETATM 163 H UNK 0 2.797 -1.893 -0.416 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 4 1 3 CONECT 3 2 79 80 81 CONECT 4 5 2 82 CONECT 5 6 4 83 84 CONECT 6 7 5 85 86 CONECT 7 22 9 8 6 CONECT 8 7 87 CONECT 9 10 7 88 89 CONECT 10 9 11 CONECT 11 20 12 10 90 CONECT 12 13 11 CONECT 13 16 12 14 91 CONECT 14 15 13 92 93 CONECT 15 14 94 CONECT 16 18 13 17 95 CONECT 17 16 96 CONECT 18 20 16 19 97 CONECT 19 18 98 CONECT 20 11 18 21 99 CONECT 21 20 100 CONECT 22 23 27 7 101 CONECT 23 24 22 102 103 CONECT 24 25 23 104 105 CONECT 25 74 27 24 26 CONECT 26 25 106 107 108 CONECT 27 28 25 22 109 CONECT 28 27 29 110 111 CONECT 29 30 28 112 113 CONECT 30 31 74 29 114 CONECT 31 34 71 30 32 CONECT 32 31 115 33 CONECT 33 32 CONECT 34 35 31 116 117 CONECT 35 36 34 118 119 CONECT 36 35 68 37 120 CONECT 37 36 38 CONECT 38 39 56 37 121 CONECT 39 38 40 CONECT 40 43 41 39 122 CONECT 41 40 42 123 124 CONECT 42 41 125 CONECT 43 44 45 40 126 CONECT 44 43 127 CONECT 45 46 56 43 128 CONECT 46 45 47 CONECT 47 54 48 46 129 CONECT 48 49 47 CONECT 49 50 48 130 131 CONECT 50 51 52 49 132 CONECT 51 50 133 CONECT 52 53 54 50 134 CONECT 53 52 135 CONECT 54 55 47 52 136 CONECT 55 54 137 CONECT 56 57 38 45 138 CONECT 57 56 58 CONECT 58 66 59 57 139 CONECT 59 58 60 CONECT 60 59 62 61 140 CONECT 61 60 141 142 143 CONECT 62 64 60 63 144 CONECT 63 62 145 CONECT 64 62 66 65 146 CONECT 65 64 147 CONECT 66 64 58 67 148 CONECT 67 66 149 CONECT 68 36 71 69 70 CONECT 69 68 150 151 152 CONECT 70 68 153 154 155 CONECT 71 68 31 72 156 CONECT 72 71 73 157 158 CONECT 73 72 74 159 160 CONECT 74 73 30 25 75 CONECT 75 74 161 162 163 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 3 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 8 CONECT 88 9 CONECT 89 9 CONECT 90 11 CONECT 91 13 CONECT 92 14 CONECT 93 14 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 21 CONECT 101 22 CONECT 102 23 CONECT 103 23 CONECT 104 24 CONECT 105 24 CONECT 106 26 CONECT 107 26 CONECT 108 26 CONECT 109 27 CONECT 110 28 CONECT 111 28 CONECT 112 29 CONECT 113 29 CONECT 114 30 CONECT 115 32 CONECT 116 34 CONECT 117 34 CONECT 118 35 CONECT 119 35 CONECT 120 36 CONECT 121 38 CONECT 122 40 CONECT 123 41 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 45 CONECT 129 47 CONECT 130 49 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 52 CONECT 135 53 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 58 CONECT 140 60 CONECT 141 61 CONECT 142 61 CONECT 143 61 CONECT 144 62 CONECT 145 63 CONECT 146 64 CONECT 147 65 CONECT 148 66 CONECT 149 67 CONECT 150 69 CONECT 151 69 CONECT 152 69 CONECT 153 70 CONECT 154 70 CONECT 155 70 CONECT 156 71 CONECT 157 72 CONECT 158 72 CONECT 159 73 CONECT 160 73 CONECT 161 75 CONECT 162 75 CONECT 163 75 MASTER 0 0 0 0 0 0 0 0 163 0 340 0 END 3D PDB for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)SMILES for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4(C([H])=O)C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)InChI=1S/C53H88O22/c1-24(2)9-8-15-53(67,23-69-46-41(65)39(63)36(60)29(19-54)71-46)27-12-16-50(6)26(27)10-11-32-51(50,7)17-13-31-49(4,5)33(14-18-52(31,32)22-56)73-48-44(75-47-42(66)38(62)34(58)25(3)70-47)43(37(61)30(20-55)72-48)74-45-40(64)35(59)28(57)21-68-45/h9,22,25-48,54-55,57-67H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45-,46+,47-,48-,50+,51+,52+,53+/m0/s1 Structure for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+)
3D Structure for NP0036897 ((3beta,20S)-19-oxo-3,20,21-trihydroxydammar-24-ene 3-O-{[alpha-Lrhamnopyr+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H88O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1077.2650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1076.57672 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,5S,7S,10R,11R,14S,15R)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-6,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,5S,7S,10R,11R,14S,15R)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-6,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4(C([H])=O)C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H88O22/c1-24(2)9-8-15-53(67,23-69-46-41(65)39(63)36(60)29(19-54)71-46)27-12-16-50(6)26(27)10-11-32-51(50,7)17-13-31-49(4,5)33(14-18-52(31,32)22-56)73-48-44(75-47-42(66)38(62)34(58)25(3)70-47)43(37(61)30(20-55)72-48)74-45-40(64)35(59)28(57)21-68-45/h9,22,25-48,54-55,57-67H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45-,46+,47-,48-,50+,51+,52+,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UHNNTEUYUIBRLK-GIVFAMPTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 28513175 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 60201205 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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