Showing metabocard for Araloside S1 (HMDB0035497)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 20:30:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:54:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0035497 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Araloside S1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Araloside S1 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. Based on a literature review a small amount of articles have been published on Araloside S1. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0035497 (Araloside S1)
Mrv0541 05061308312D
84 92 0 0 0 0 999 V2000
0.7201 6.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9674 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9068 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6805 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6199 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8647 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0081 -0.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2862 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 5.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 4.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 3.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 3.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2937 1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1503 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2937 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1516 1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7226 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1516 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4371 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7226 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7239 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -4.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0082 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7226 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0095 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -3.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0095 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2950 -0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -3.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5805 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5805 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1516 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4371 2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1503 -1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0082 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2937 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4371 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4384 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -3.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 0.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 -0.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7239 -0.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -5.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2950 -1.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -4.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 -1.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8661 -0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -0.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -2.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 1.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1516 -0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 1.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -1.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2950 0.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -2.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7213 -1.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -1.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 -0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -2.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8660 0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
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12 11 1 0 0 0 0
13 12 1 0 0 0 0
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16 15 1 0 0 0 0
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31 26 1 0 0 0 0
31 30 1 0 0 0 0
32 29 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 17 1 0 0 0 0
36 16 1 0 0 0 0
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57 4 1 0 0 0 0
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57 35 1 0 0 0 0
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58 6 1 0 0 0 0
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60 59 1 0 0 0 0
61 23 1 0 0 0 0
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61 31 1 0 0 0 0
61 55 1 0 0 0 0
62 27 1 0 0 0 0
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65 38 1 0 0 0 0
66 39 1 0 0 0 0
67 40 1 0 0 0 0
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70 43 1 0 0 0 0
71 44 1 0 0 0 0
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75 55 2 0 0 0 0
76 25 1 0 0 0 0
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80 37 1 0 0 0 0
80 53 1 0 0 0 0
81 47 1 0 0 0 0
81 54 1 0 0 0 0
82 48 1 0 0 0 0
82 53 1 0 0 0 0
83 49 1 0 0 0 0
83 51 1 0 0 0 0
84 52 1 0 0 0 0
84 55 1 0 0 0 0
M END
3D MOL for HMDB0035497 (Araloside S1)HMDB0035497
RDKit 3D
Araloside S1
184192 0 0 0 0 0 0 0 0999 V2000
-9.8445 8.6839 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7999 7.8533 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0718 6.7690 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3760 5.8685 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6174 4.7620 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9436 3.8868 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1762 2.7761 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 3.3097 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3260 2.3183 -1.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 1.3433 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0271 1.3238 -2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 0.3591 -2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 0.6237 -2.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 0.1945 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 -0.0774 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 0.7699 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 1.7843 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 2.5365 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 1.8231 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 2.5259 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 0.3914 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 -0.5444 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -0.3005 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 1.1071 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 1.2488 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 2.0382 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 2.0854 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 1.2685 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7235 0.9447 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 0.1425 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6273 -0.2332 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7007 0.6533 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8696 -0.1620 2.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1891 1.4211 3.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2696 1.6252 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5088 1.8961 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8491 0.6806 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9108 -0.3131 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6806 -1.0152 -2.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0700 -0.4738 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.2555 -2.2522 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.5595 -3.9939 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4140 -1.6791 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6807 -2.1405 0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5248 -0.7237 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9966 0.4938 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3080 -0.5589 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0019 0.8190 -1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6490 0.8753 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0361 1.4779 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1722 2.9832 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3152 -1.4434 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8054 -2.5140 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1899 -1.2207 3.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8802 -2.2389 1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0247 -2.5157 2.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1680 -3.7881 0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8823 -3.5519 -1.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2856 1.3285 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2478 3.5139 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 3.3289 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 3.1154 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 1.8299 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 0.1253 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4880 0.7443 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6358 2.3187 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3952 -0.1680 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 1.5044 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 3.4641 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 3.5083 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 3.2315 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -1.9804 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1593 -1.7495 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 -1.6997 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 -0.3730 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 -0.1788 3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 1.2801 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 -1.8793 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 -1.7069 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0530 -0.4874 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1875 -1.4681 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1120 -4.0989 2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8059 -3.1418 4.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5744 -2.5880 4.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9525 -0.6063 3.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7339 -1.1603 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8488 -2.1836 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5307 -1.9842 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5443 -3.9419 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8053 -4.3888 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6650 -5.4630 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9644 -6.8512 -3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4115 -7.3562 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2627 -8.3521 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6794 -8.3669 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2863 -6.8592 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4656 -7.1275 -4.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 -4.9898 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 -4.1588 -3.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7546 -1.7539 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8476 -1.3643 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
37 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
21 56 1 0
56 57 1 0
56 58 1 0
14 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
61 83 1 0
83 84 1 0
83 12 1 0
56 16 1 0
72 63 1 0
81 74 1 0
26 19 1 0
54 29 1 0
54 24 1 0
37 30 1 0
50 41 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
6 97 1 0
7 98 1 0
7 99 1 0
8100 1 0
8101 1 0
12102 1 0
14103 1 0
16104 1 0
17105 1 0
17106 1 0
18107 1 0
18108 1 0
20109 1 0
20110 1 0
20111 1 0
21112 1 0
22113 1 0
22114 1 0
23115 1 0
23116 1 0
25117 1 0
25118 1 0
25119 1 0
26120 1 0
27121 1 0
27122 1 0
28123 1 0
30124 1 0
31125 1 0
31126 1 0
33127 1 0
33128 1 0
33129 1 0
34130 1 0
34131 1 0
34132 1 0
35133 1 0
35134 1 0
36135 1 0
36136 1 0
41137 1 0
43138 1 0
44139 1 0
44140 1 0
45141 1 0
46142 1 0
47143 1 0
48144 1 0
49145 1 0
50146 1 0
51147 1 0
52148 1 0
52149 1 0
53150 1 0
53151 1 0
55152 1 0
55153 1 0
55154 1 0
57155 1 0
57156 1 0
57157 1 0
58158 1 0
58159 1 0
58160 1 0
59161 1 0
60162 1 0
61163 1 0
63164 1 0
65165 1 0
66166 1 0
66167 1 0
67168 1 0
68169 1 0
69170 1 0
70171 1 0
71172 1 0
72173 1 0
74174 1 0
76175 1 0
76176 1 0
77177 1 0
78178 1 0
79179 1 0
80180 1 0
81181 1 0
82182 1 0
83183 1 0
84184 1 0
M END
3D SDF for HMDB0035497 (Araloside S1)
Mrv0541 05061308312D
84 92 0 0 0 0 999 V2000
0.7201 6.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9674 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9068 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6805 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6199 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8647 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0081 -0.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2862 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 5.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 4.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 3.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 3.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2937 1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1503 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2937 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1516 1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7226 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1516 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4371 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7226 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7239 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -4.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0082 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7226 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0095 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -3.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0095 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2950 -0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -3.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5805 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5805 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1516 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4371 2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1503 -1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0082 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2937 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4371 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4384 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -3.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 0.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 -0.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7239 -0.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -5.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2950 -1.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -4.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 -1.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8661 -0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -0.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -2.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 1.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1516 -0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 1.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -1.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2950 0.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -2.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7213 -1.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -1.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 -0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -2.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8660 0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
19 18 1 0 0 0 0
20 17 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 14 1 0 0 0 0
30 15 2 0 0 0 0
31 26 1 0 0 0 0
31 30 1 0 0 0 0
32 29 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 17 1 0 0 0 0
36 16 1 0 0 0 0
37 18 1 0 0 0 0
38 32 1 0 0 0 0
39 33 1 0 0 0 0
40 34 1 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
43 38 1 0 0 0 0
44 41 1 0 0 0 0
47 45 1 0 0 0 0
47 46 1 0 0 0 0
48 45 1 0 0 0 0
49 42 1 0 0 0 0
50 48 1 0 0 0 0
51 43 1 0 0 0 0
52 44 1 0 0 0 0
53 46 1 0 0 0 0
54 49 1 0 0 0 0
56 2 1 0 0 0 0
56 3 1 0 0 0 0
56 21 1 0 0 0 0
56 26 1 0 0 0 0
57 4 1 0 0 0 0
57 5 1 0 0 0 0
57 35 1 0 0 0 0
57 37 1 0 0 0 0
58 6 1 0 0 0 0
58 19 1 0 0 0 0
58 35 1 0 0 0 0
58 36 1 0 0 0 0
59 7 1 0 0 0 0
59 22 1 0 0 0 0
59 30 1 0 0 0 0
60 8 1 0 0 0 0
60 20 1 0 0 0 0
60 36 1 0 0 0 0
60 59 1 0 0 0 0
61 23 1 0 0 0 0
61 24 1 0 0 0 0
61 31 1 0 0 0 0
61 55 1 0 0 0 0
62 27 1 0 0 0 0
63 28 1 0 0 0 0
64 32 1 0 0 0 0
65 38 1 0 0 0 0
66 39 1 0 0 0 0
67 40 1 0 0 0 0
68 41 1 0 0 0 0
69 42 1 0 0 0 0
70 43 1 0 0 0 0
71 44 1 0 0 0 0
72 45 1 0 0 0 0
73 46 1 0 0 0 0
74 50 2 0 0 0 0
75 55 2 0 0 0 0
76 25 1 0 0 0 0
76 50 1 0 0 0 0
77 29 1 0 0 0 0
77 51 1 0 0 0 0
78 33 1 0 0 0 0
78 52 1 0 0 0 0
79 34 1 0 0 0 0
79 54 1 0 0 0 0
80 37 1 0 0 0 0
80 53 1 0 0 0 0
81 47 1 0 0 0 0
81 54 1 0 0 0 0
82 48 1 0 0 0 0
82 53 1 0 0 0 0
83 49 1 0 0 0 0
83 51 1 0 0 0 0
84 52 1 0 0 0 0
84 55 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0035497
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-52-44(71)41(68)39(66)33(27-62)78-52/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3
> <INCHI_KEY>
FCQPCHWHTSQJMC-UHFFFAOYSA-N
> <FORMULA>
C61H100O23
> <MOLECULAR_WEIGHT>
1201.4329
> <EXACT_MASS>
1200.665539506
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
131.16837377793107
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylate
> <ALOGPS_LOGP>
2.99
> <JCHEM_LOGP>
3.212935613666666
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.155038108816404
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.734338941227074
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674409452883
> <JCHEM_POLAR_SURFACE_AREA>
359.97000000000014
> <JCHEM_REFRACTIVITY>
294.2471999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0035497 (Araloside S1)HMDB0035497
RDKit 3D
Araloside S1
184192 0 0 0 0 0 0 0 0999 V2000
-9.8445 8.6839 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7999 7.8533 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0718 6.7690 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3760 5.8685 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6174 4.7620 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9436 3.8868 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1762 2.7761 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 3.3097 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3260 2.3183 -1.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 1.3433 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0271 1.3238 -2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 0.3591 -2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 0.6237 -2.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 0.1945 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 -0.0774 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 0.7699 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 1.7843 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 2.5365 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 1.8231 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 2.5259 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 0.3914 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 -0.5444 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -0.3005 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 1.1071 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 1.2488 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 2.0382 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 2.0854 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 1.2685 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7235 0.9447 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 0.1425 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6273 -0.2332 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7007 0.6533 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8696 -0.1620 2.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1891 1.4211 3.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2696 1.6252 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5088 1.8961 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8491 0.6806 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9108 -0.3131 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6806 -1.0152 -2.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0700 -0.4738 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1089 -1.3822 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2555 -2.2522 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5190 -2.8071 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5595 -3.9939 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7016 -4.9640 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4140 -1.6791 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6807 -2.1405 0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5248 -0.7237 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9966 0.4938 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3080 -0.5589 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0019 0.8190 -1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1307 1.0295 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 0.8753 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0361 1.4779 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1722 2.9832 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1659 3.3289 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3216 1.8299 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0996 2.2429 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 3.0693 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 1.6749 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 3.0990 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 0.9013 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5824 -0.8481 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.8335 0.2606 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0058 1.6343 3.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 0.7443 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6358 2.3187 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3210 1.3998 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3800 2.6420 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7586 2.6569 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1958 2.2877 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7784 -1.9797 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8870 -3.1086 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5975 -4.4335 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3264 -3.7874 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6749 -4.9371 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9164 -1.1453 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2158 -1.3312 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4012 -1.0958 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4490 0.9545 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5764 -0.7972 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3764 1.2908 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4771 0.3945 -3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4888 2.0497 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -0.1680 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 1.5044 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 3.4641 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 3.5083 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 3.2315 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -1.9804 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0552 -0.1788 3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8476 -1.3643 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0035497 (Araloside S1)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 1.344 11.416 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 22.339 5.665 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.359 5.665 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.337 -4.394 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.357 -4.394 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 14.681 0.636 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 18.682 -1.674 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.334 0.463 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.678 10.646 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.678 9.106 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.011 8.336 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.011 6.796 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.345 6.026 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.345 4.486 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 17.348 2.176 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.015 1.406 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.015 -3.214 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.013 -0.904 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.347 -0.134 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.348 -2.444 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 22.683 3.716 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 20.016 -0.904 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 22.683 2.176 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 21.349 -0.134 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.679 3.716 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 20.016 3.716 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 29.351 1.406 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.012 -7.834 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.011 -0.904 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.682 1.406 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 20.016 2.176 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.678 -0.134 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 28.018 0.636 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.679 -7.064 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 14.681 -2.444 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 16.015 -0.134 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.013 -2.444 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.344 -0.904 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.018 -0.904 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.345 -7.834 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.684 -1.674 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.011 -7.064 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.344 -2.444 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 25.350 -0.904 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.679 -0.904 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.012 -3.214 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.679 -2.444 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.012 -0.134 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.011 -5.524 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.012 1.406 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.678 -3.214 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 25.350 0.636 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.346 -2.444 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.345 -4.754 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 22.683 0.636 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 21.349 4.486 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 13.347 -3.214 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.681 -0.904 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.682 -0.134 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 17.348 -0.904 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 21.349 1.406 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 30.685 0.636 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.346 -7.064 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 2.678 1.406 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.010 -0.134 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 29.351 -1.674 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 5.345 -9.374 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 26.684 -3.214 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 2.678 -7.834 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 0.010 -3.214 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 24.017 -1.674 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 5.345 -0.134 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 8.012 -4.754 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 9.346 2.176 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 22.683 -0.904 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 6.679 2.176 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 4.011 -2.444 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 26.684 1.406 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 6.679 -5.524 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 10.680 -3.214 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 5.345 -3.214 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 9.346 -0.904 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 2.678 -4.754 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 24.017 1.406 0.000 0.00 0.00 O+0 CONECT 1 9 CONECT 2 56 CONECT 3 56 CONECT 4 57 CONECT 5 57 CONECT 6 58 CONECT 7 59 CONECT 8 60 CONECT 9 1 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 25 CONECT 15 16 30 CONECT 16 15 36 CONECT 17 20 35 CONECT 18 19 37 CONECT 19 18 58 CONECT 20 17 60 CONECT 21 23 56 CONECT 22 24 59 CONECT 23 21 61 CONECT 24 22 61 CONECT 25 14 76 CONECT 26 31 56 CONECT 27 33 62 CONECT 28 34 63 CONECT 29 32 77 CONECT 30 15 31 59 CONECT 31 26 30 61 CONECT 32 29 38 64 CONECT 33 27 39 78 CONECT 34 28 40 79 CONECT 35 17 57 58 CONECT 36 16 58 60 CONECT 37 18 57 80 CONECT 38 32 43 65 CONECT 39 33 41 66 CONECT 40 34 42 67 CONECT 41 39 44 68 CONECT 42 40 49 69 CONECT 43 38 51 70 CONECT 44 41 52 71 CONECT 45 47 48 72 CONECT 46 47 53 73 CONECT 47 45 46 81 CONECT 48 45 50 82 CONECT 49 42 54 83 CONECT 50 48 74 76 CONECT 51 43 77 83 CONECT 52 44 78 84 CONECT 53 46 80 82 CONECT 54 49 79 81 CONECT 55 61 75 84 CONECT 56 2 3 21 26 CONECT 57 4 5 35 37 CONECT 58 6 19 35 36 CONECT 59 7 22 30 60 CONECT 60 8 20 36 59 CONECT 61 23 24 31 55 CONECT 62 27 CONECT 63 28 CONECT 64 32 CONECT 65 38 CONECT 66 39 CONECT 67 40 CONECT 68 41 CONECT 69 42 CONECT 70 43 CONECT 71 44 CONECT 72 45 CONECT 73 46 CONECT 74 50 CONECT 75 55 CONECT 76 25 50 CONECT 77 29 51 CONECT 78 33 52 CONECT 79 34 54 CONECT 80 37 53 CONECT 81 47 54 CONECT 82 48 53 CONECT 83 49 51 CONECT 84 52 55 MASTER 0 0 0 0 0 0 0 0 84 0 184 0 END 3D PDB for HMDB0035497 (Araloside S1)COMPND HMDB0035497 HETATM 1 C1 UNL 1 -9.845 8.684 1.401 1.00 0.00 C HETATM 2 C2 UNL 1 -10.800 7.853 0.569 1.00 0.00 C HETATM 3 C3 UNL 1 -10.072 6.769 -0.192 1.00 0.00 C HETATM 4 C4 UNL 1 -9.376 5.869 0.816 1.00 0.00 C HETATM 5 C5 UNL 1 -8.617 4.762 0.066 1.00 0.00 C HETATM 6 C6 UNL 1 -7.944 3.887 1.063 1.00 0.00 C HETATM 7 C7 UNL 1 -7.176 2.776 0.439 1.00 0.00 C HETATM 8 C8 UNL 1 -6.105 3.310 -0.458 1.00 0.00 C HETATM 9 O1 UNL 1 -5.326 2.318 -1.084 1.00 0.00 O HETATM 10 C9 UNL 1 -5.798 1.343 -1.942 1.00 0.00 C HETATM 11 O2 UNL 1 -7.027 1.324 -2.195 1.00 0.00 O HETATM 12 C10 UNL 1 -4.828 0.359 -2.531 1.00 0.00 C HETATM 13 O3 UNL 1 -3.598 0.624 -2.042 1.00 0.00 O HETATM 14 C11 UNL 1 -3.232 0.195 -0.808 1.00 0.00 C HETATM 15 O4 UNL 1 -1.849 -0.077 -0.764 1.00 0.00 O HETATM 16 C12 UNL 1 -1.149 0.770 0.093 1.00 0.00 C HETATM 17 C13 UNL 1 -0.516 1.784 -0.849 1.00 0.00 C HETATM 18 C14 UNL 1 0.626 2.536 -0.332 1.00 0.00 C HETATM 19 C15 UNL 1 1.558 1.823 0.606 1.00 0.00 C HETATM 20 C16 UNL 1 1.394 2.526 1.967 1.00 0.00 C HETATM 21 C17 UNL 1 1.253 0.391 0.818 1.00 0.00 C HETATM 22 C18 UNL 1 1.867 -0.544 -0.163 1.00 0.00 C HETATM 23 C19 UNL 1 3.371 -0.300 -0.371 1.00 0.00 C HETATM 24 C20 UNL 1 3.556 1.107 -0.796 1.00 0.00 C HETATM 25 C21 UNL 1 2.964 1.249 -2.173 1.00 0.00 C HETATM 26 C22 UNL 1 3.014 2.038 0.231 1.00 0.00 C HETATM 27 C23 UNL 1 3.873 2.085 1.464 1.00 0.00 C HETATM 28 C24 UNL 1 5.102 1.269 1.385 1.00 0.00 C HETATM 29 C25 UNL 1 5.723 0.945 0.247 1.00 0.00 C HETATM 30 C26 UNL 1 6.929 0.143 0.141 1.00 0.00 C HETATM 31 C27 UNL 1 7.627 -0.233 1.403 1.00 0.00 C HETATM 32 C28 UNL 1 8.701 0.653 1.899 1.00 0.00 C HETATM 33 C29 UNL 1 9.870 -0.162 2.491 1.00 0.00 C HETATM 34 C30 UNL 1 8.189 1.421 3.108 1.00 0.00 C HETATM 35 C31 UNL 1 9.270 1.625 0.934 1.00 0.00 C HETATM 36 C32 UNL 1 8.509 1.896 -0.303 1.00 0.00 C HETATM 37 C33 UNL 1 7.849 0.681 -0.915 1.00 0.00 C HETATM 38 C34 UNL 1 8.911 -0.313 -1.326 1.00 0.00 C HETATM 39 O5 UNL 1 8.681 -1.015 -2.338 1.00 0.00 O HETATM 40 O6 UNL 1 10.070 -0.474 -0.666 1.00 0.00 O HETATM 41 C35 UNL 1 11.109 -1.382 -0.993 1.00 0.00 C HETATM 42 O7 UNL 1 11.256 -2.252 0.037 1.00 0.00 O HETATM 43 C36 UNL 1 12.519 -2.807 0.146 1.00 0.00 C HETATM 44 C37 UNL 1 12.559 -3.994 1.042 1.00 0.00 C HETATM 45 O8 UNL 1 11.702 -4.964 0.529 1.00 0.00 O HETATM 46 C38 UNL 1 13.414 -1.679 0.628 1.00 0.00 C HETATM 47 O9 UNL 1 14.681 -2.141 0.968 1.00 0.00 O HETATM 48 C39 UNL 1 13.525 -0.724 -0.537 1.00 0.00 C HETATM 49 O10 UNL 1 13.997 0.494 0.011 1.00 0.00 O HETATM 50 C40 UNL 1 12.308 -0.559 -1.348 1.00 0.00 C HETATM 51 O11 UNL 1 12.002 0.819 -1.418 1.00 0.00 O HETATM 52 C41 UNL 1 7.131 1.029 -2.176 1.00 0.00 C HETATM 53 C42 UNL 1 5.649 0.875 -2.165 1.00 0.00 C HETATM 54 C43 UNL 1 5.036 1.478 -0.956 1.00 0.00 C HETATM 55 C44 UNL 1 5.172 2.983 -1.110 1.00 0.00 C HETATM 56 C45 UNL 1 -0.203 0.074 0.977 1.00 0.00 C HETATM 57 C46 UNL 1 -0.315 -1.443 0.770 1.00 0.00 C HETATM 58 C47 UNL 1 -0.657 0.262 2.436 1.00 0.00 C HETATM 59 C48 UNL 1 -3.945 -0.946 -0.206 1.00 0.00 C HETATM 60 O12 UNL 1 -3.912 -0.807 1.192 1.00 0.00 O HETATM 61 C49 UNL 1 -5.348 -1.212 -0.676 1.00 0.00 C HETATM 62 O13 UNL 1 -5.709 -2.462 -0.249 1.00 0.00 O HETATM 63 C50 UNL 1 -6.805 -2.514 0.566 1.00 0.00 C HETATM 64 O14 UNL 1 -6.546 -2.913 1.879 1.00 0.00 O HETATM 65 C51 UNL 1 -7.757 -3.044 2.530 1.00 0.00 C HETATM 66 C52 UNL 1 -7.591 -2.574 3.960 1.00 0.00 C HETATM 67 O15 UNL 1 -7.190 -1.221 3.981 1.00 0.00 O HETATM 68 C53 UNL 1 -8.880 -2.239 1.937 1.00 0.00 C HETATM 69 O16 UNL 1 -10.025 -2.516 2.710 1.00 0.00 O HETATM 70 C54 UNL 1 -9.207 -2.794 0.542 1.00 0.00 C HETATM 71 O17 UNL 1 -10.168 -3.788 0.631 1.00 0.00 O HETATM 72 C55 UNL 1 -7.908 -3.390 0.054 1.00 0.00 C HETATM 73 O18 UNL 1 -7.882 -3.552 -1.320 1.00 0.00 O HETATM 74 C56 UNL 1 -7.717 -4.882 -1.697 1.00 0.00 C HETATM 75 O19 UNL 1 -8.748 -5.405 -2.424 1.00 0.00 O HETATM 76 C57 UNL 1 -8.670 -6.735 -2.701 1.00 0.00 C HETATM 77 C58 UNL 1 -7.325 -7.371 -2.580 1.00 0.00 C HETATM 78 O20 UNL 1 -7.086 -7.658 -1.236 1.00 0.00 O HETATM 79 C59 UNL 1 -6.278 -6.408 -3.063 1.00 0.00 C HETATM 80 O21 UNL 1 -6.321 -6.254 -4.457 1.00 0.00 O HETATM 81 C60 UNL 1 -6.361 -5.113 -2.338 1.00 0.00 C HETATM 82 O22 UNL 1 -6.168 -4.078 -3.260 1.00 0.00 O HETATM 83 C61 UNL 1 -5.365 -1.028 -2.179 1.00 0.00 C HETATM 84 O23 UNL 1 -6.708 -1.004 -2.577 1.00 0.00 O HETATM 85 H1 UNL 1 -10.071 8.479 2.461 1.00 0.00 H HETATM 86 H2 UNL 1 -8.783 8.469 1.172 1.00 0.00 H HETATM 87 H3 UNL 1 -9.991 9.777 1.163 1.00 0.00 H HETATM 88 H4 UNL 1 -11.572 7.368 1.208 1.00 0.00 H HETATM 89 H5 UNL 1 -11.373 8.515 -0.135 1.00 0.00 H HETATM 90 H6 UNL 1 -10.850 6.122 -0.678 1.00 0.00 H HETATM 91 H7 UNL 1 -9.362 7.166 -0.918 1.00 0.00 H HETATM 92 H8 UNL 1 -10.091 5.366 1.470 1.00 0.00 H HETATM 93 H9 UNL 1 -8.609 6.428 1.381 1.00 0.00 H HETATM 94 H10 UNL 1 -7.866 5.299 -0.544 1.00 0.00 H HETATM 95 H11 UNL 1 -9.296 4.143 -0.541 1.00 0.00 H HETATM 96 H12 UNL 1 -7.348 4.488 1.784 1.00 0.00 H HETATM 97 H13 UNL 1 -8.747 3.420 1.705 1.00 0.00 H HETATM 98 H14 UNL 1 -7.891 2.201 -0.207 1.00 0.00 H HETATM 99 H15 UNL 1 -6.695 2.121 1.192 1.00 0.00 H HETATM 100 H16 UNL 1 -6.452 4.075 -1.184 1.00 0.00 H HETATM 101 H17 UNL 1 -5.384 3.874 0.206 1.00 0.00 H HETATM 102 H18 UNL 1 -4.914 0.490 -3.637 1.00 0.00 H HETATM 103 H19 UNL 1 -3.377 1.075 -0.108 1.00 0.00 H HETATM 104 H20 UNL 1 -1.914 1.385 0.654 1.00 0.00 H HETATM 105 H21 UNL 1 -1.347 2.514 -1.105 1.00 0.00 H HETATM 106 H22 UNL 1 -0.286 1.328 -1.832 1.00 0.00 H HETATM 107 H23 UNL 1 1.237 2.891 -1.216 1.00 0.00 H HETATM 108 H24 UNL 1 0.248 3.514 0.097 1.00 0.00 H HETATM 109 H25 UNL 1 2.166 3.329 2.101 1.00 0.00 H HETATM 110 H26 UNL 1 0.431 3.115 1.997 1.00 0.00 H HETATM 111 H27 UNL 1 1.322 1.830 2.800 1.00 0.00 H HETATM 112 H28 UNL 1 1.712 0.125 1.821 1.00 0.00 H HETATM 113 H29 UNL 1 1.837 -1.577 0.303 1.00 0.00 H HETATM 114 H30 UNL 1 1.328 -0.665 -1.108 1.00 0.00 H HETATM 115 H31 UNL 1 3.846 -0.623 0.551 1.00 0.00 H HETATM 116 H32 UNL 1 3.617 -0.951 -1.246 1.00 0.00 H HETATM 117 H33 UNL 1 3.556 0.537 -2.828 1.00 0.00 H HETATM 118 H34 UNL 1 1.946 0.861 -2.261 1.00 0.00 H HETATM 119 H35 UNL 1 3.100 2.243 -2.635 1.00 0.00 H HETATM 120 H36 UNL 1 3.031 3.069 -0.181 1.00 0.00 H HETATM 121 H37 UNL 1 3.294 1.675 2.347 1.00 0.00 H HETATM 122 H38 UNL 1 4.164 3.099 1.790 1.00 0.00 H HETATM 123 H39 UNL 1 5.528 0.901 2.284 1.00 0.00 H HETATM 124 H40 UNL 1 6.582 -0.848 -0.338 1.00 0.00 H HETATM 125 H41 UNL 1 8.141 -1.232 1.183 1.00 0.00 H HETATM 126 H42 UNL 1 6.875 -0.538 2.151 1.00 0.00 H HETATM 127 H43 UNL 1 9.747 -1.195 2.052 1.00 0.00 H HETATM 128 H44 UNL 1 9.790 -0.302 3.567 1.00 0.00 H HETATM 129 H45 UNL 1 10.833 0.261 2.175 1.00 0.00 H HETATM 130 H46 UNL 1 9.006 1.634 3.836 1.00 0.00 H HETATM 131 H47 UNL 1 7.488 0.744 3.651 1.00 0.00 H HETATM 132 H48 UNL 1 7.636 2.319 2.817 1.00 0.00 H HETATM 133 H49 UNL 1 10.321 1.400 0.658 1.00 0.00 H HETATM 134 H50 UNL 1 9.380 2.642 1.438 1.00 0.00 H HETATM 135 H51 UNL 1 7.759 2.657 -0.127 1.00 0.00 H HETATM 136 H52 UNL 1 9.196 2.288 -1.094 1.00 0.00 H HETATM 137 H53 UNL 1 10.778 -1.980 -1.897 1.00 0.00 H HETATM 138 H54 UNL 1 12.887 -3.109 -0.852 1.00 0.00 H HETATM 139 H55 UNL 1 13.598 -4.433 0.961 1.00 0.00 H HETATM 140 H56 UNL 1 12.326 -3.787 2.098 1.00 0.00 H HETATM 141 H57 UNL 1 11.675 -4.937 -0.468 1.00 0.00 H HETATM 142 H58 UNL 1 12.916 -1.145 1.456 1.00 0.00 H HETATM 143 H59 UNL 1 15.216 -1.331 1.212 1.00 0.00 H HETATM 144 H60 UNL 1 14.401 -1.096 -1.147 1.00 0.00 H HETATM 145 H61 UNL 1 14.449 0.955 -0.749 1.00 0.00 H HETATM 146 H62 UNL 1 12.576 -0.797 -2.420 1.00 0.00 H HETATM 147 H63 UNL 1 12.376 1.291 -0.644 1.00 0.00 H HETATM 148 H64 UNL 1 7.477 0.395 -3.058 1.00 0.00 H HETATM 149 H65 UNL 1 7.489 2.050 -2.488 1.00 0.00 H HETATM 150 H66 UNL 1 5.395 -0.168 -2.372 1.00 0.00 H HETATM 151 H67 UNL 1 5.291 1.504 -3.042 1.00 0.00 H HETATM 152 H68 UNL 1 4.321 3.464 -1.613 1.00 0.00 H HETATM 153 H69 UNL 1 5.414 3.508 -0.178 1.00 0.00 H HETATM 154 H70 UNL 1 6.046 3.232 -1.791 1.00 0.00 H HETATM 155 H71 UNL 1 0.288 -1.980 1.534 1.00 0.00 H HETATM 156 H72 UNL 1 -0.159 -1.750 -0.261 1.00 0.00 H HETATM 157 H73 UNL 1 -1.366 -1.700 1.015 1.00 0.00 H HETATM 158 H74 UNL 1 -1.577 -0.373 2.523 1.00 0.00 H HETATM 159 H75 UNL 1 0.055 -0.179 3.145 1.00 0.00 H HETATM 160 H76 UNL 1 -0.985 1.280 2.640 1.00 0.00 H HETATM 161 H77 UNL 1 -3.362 -1.879 -0.478 1.00 0.00 H HETATM 162 H78 UNL 1 -3.947 -1.707 1.624 1.00 0.00 H HETATM 163 H79 UNL 1 -6.053 -0.487 -0.191 1.00 0.00 H HETATM 164 H80 UNL 1 -7.188 -1.468 0.662 1.00 0.00 H HETATM 165 H81 UNL 1 -8.112 -4.099 2.575 1.00 0.00 H HETATM 166 H82 UNL 1 -6.806 -3.142 4.504 1.00 0.00 H HETATM 167 H83 UNL 1 -8.574 -2.588 4.519 1.00 0.00 H HETATM 168 H84 UNL 1 -7.952 -0.606 3.878 1.00 0.00 H HETATM 169 H85 UNL 1 -8.734 -1.160 1.935 1.00 0.00 H HETATM 170 H86 UNL 1 -10.849 -2.184 2.271 1.00 0.00 H HETATM 171 H87 UNL 1 -9.531 -1.984 -0.151 1.00 0.00 H HETATM 172 H88 UNL 1 -10.544 -3.942 -0.275 1.00 0.00 H HETATM 173 H89 UNL 1 -7.805 -4.389 0.580 1.00 0.00 H HETATM 174 H90 UNL 1 -7.665 -5.463 -0.728 1.00 0.00 H HETATM 175 H91 UNL 1 -8.964 -6.851 -3.788 1.00 0.00 H HETATM 176 H92 UNL 1 -9.411 -7.356 -2.148 1.00 0.00 H HETATM 177 H93 UNL 1 -7.263 -8.352 -3.098 1.00 0.00 H HETATM 178 H94 UNL 1 -7.679 -8.367 -0.884 1.00 0.00 H HETATM 179 H95 UNL 1 -5.286 -6.859 -2.850 1.00 0.00 H HETATM 180 H96 UNL 1 -6.466 -7.128 -4.902 1.00 0.00 H HETATM 181 H97 UNL 1 -5.594 -4.990 -1.551 1.00 0.00 H HETATM 182 H98 UNL 1 -5.313 -4.159 -3.749 1.00 0.00 H HETATM 183 H99 UNL 1 -4.755 -1.754 -2.719 1.00 0.00 H HETATM 184 HA0 UNL 1 -6.848 -1.364 -3.487 1.00 0.00 H CONECT 1 2 85 86 87 CONECT 2 3 88 89 CONECT 3 4 90 91 CONECT 4 5 92 93 CONECT 5 6 94 95 CONECT 6 7 96 97 CONECT 7 8 98 99 CONECT 8 9 100 101 CONECT 9 10 CONECT 10 11 11 12 CONECT 12 13 83 102 CONECT 13 14 CONECT 14 15 59 103 CONECT 15 16 CONECT 16 17 56 104 CONECT 17 18 105 106 CONECT 18 19 107 108 CONECT 19 20 21 26 CONECT 20 109 110 111 CONECT 21 22 56 112 CONECT 22 23 113 114 CONECT 23 24 115 116 CONECT 24 25 26 54 CONECT 25 117 118 119 CONECT 26 27 120 CONECT 27 28 121 122 CONECT 28 29 29 123 CONECT 29 30 54 CONECT 30 31 37 124 CONECT 31 32 125 126 CONECT 32 33 34 35 CONECT 33 127 128 129 CONECT 34 130 131 132 CONECT 35 36 133 134 CONECT 36 37 135 136 CONECT 37 38 52 CONECT 38 39 39 40 CONECT 40 41 CONECT 41 42 50 137 CONECT 42 43 CONECT 43 44 46 138 CONECT 44 45 139 140 CONECT 45 141 CONECT 46 47 48 142 CONECT 47 143 CONECT 48 49 50 144 CONECT 49 145 CONECT 50 51 146 CONECT 51 147 CONECT 52 53 148 149 CONECT 53 54 150 151 CONECT 54 55 CONECT 55 152 153 154 CONECT 56 57 58 CONECT 57 155 156 157 CONECT 58 158 159 160 CONECT 59 60 61 161 CONECT 60 162 CONECT 61 62 83 163 CONECT 62 63 CONECT 63 64 72 164 CONECT 64 65 CONECT 65 66 68 165 CONECT 66 67 166 167 CONECT 67 168 CONECT 68 69 70 169 CONECT 69 170 CONECT 70 71 72 171 CONECT 71 172 CONECT 72 73 173 CONECT 73 74 CONECT 74 75 81 174 CONECT 75 76 CONECT 76 77 175 176 CONECT 77 78 79 177 CONECT 78 178 CONECT 79 80 81 179 CONECT 80 180 CONECT 81 82 181 CONECT 82 182 CONECT 83 84 183 CONECT 84 184 END SMILES for HMDB0035497 (Araloside S1)CCCCCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C1O INCHI for HMDB0035497 (Araloside S1)InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-52-44(71)41(68)39(66)33(27-62)78-52/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3 3D Structure for HMDB0035497 (Araloside S1) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H100O23 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1201.4329 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1200.665539506 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 256531-73-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-52-44(71)41(68)39(66)33(27-62)78-52/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FCQPCHWHTSQJMC-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB014183 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054774 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751784 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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