Showing metabocard for Phaseoloside D (HMDB0039410)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:51:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039410 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phaseoloside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phaseoloside D 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 Phaseoloside D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039410 (Phaseoloside D)
Mrv0541 05061311062D
96106 0 0 0 0 999 V2000
1.0967 -7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6612 4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7218 4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9059 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0389 1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 2.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9059 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9060 2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1915 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 -5.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -5.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0966 -6.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5256 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 -5.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3822 -5.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6690 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3835 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3323 1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8124 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6690 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1915 3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6191 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7625 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0481 1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8124 -6.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3323 -6.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9558 -5.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -5.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8111 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 -3.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 2 0 0 0 0
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18 17 2 0 0 0 0
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32 11 1 0 0 0 0
33 10 1 0 0 0 0
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48 30 1 0 0 0 0
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96 52 1 0 0 0 0
96 55 1 0 0 0 0
M END
3D MOL for HMDB0039410 (Phaseoloside D)HMDB0039410
RDKit 3D
Phaseoloside D
200210 0 0 0 0 0 0 0 0999 V2000
-10.9231 7.5855 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7858 6.0716 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4710 5.7688 0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1929 4.5089 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5926 3.5003 -0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5468 2.7327 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0886 1.6340 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1597 0.8316 -2.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5349 -0.0639 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 0.3749 -0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 -0.1781 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 -0.6368 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8665 0.1871 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -0.3306 2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -0.6061 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 -1.0954 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 -1.1555 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -2.3410 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 -2.9461 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 -2.5695 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -1.8443 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5430 -0.3838 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6436 0.3554 2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 0.3669 1.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 1.4339 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 1.3752 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5587 0.7750 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6570 0.3148 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 -1.0236 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8629 1.4058 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2900 2.6309 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4920 2.4743 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6595 1.1584 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2000 1.3506 -2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9558 0.0221 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8426 0.7116 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2880 0.4040 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2292 0.6000 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6310 0.5431 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0646 1.9027 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5420 0.2302 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8936 -0.5156 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.4227 -1.0695 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3785 -0.2584 -2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1647 0.9568 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8151 2.1347 -2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 1.7950 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 3.3413 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 1.3011 3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 1.7581 4.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 -0.1469 3.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 -1.4894 3.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 -2.0320 4.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -3.2360 5.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -1.2404 6.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0134 7.8111 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3078 -1.3279 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 -2.0728 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5751 -3.0868 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2131 -2.4979 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 -1.7791 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 0.1023 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5108 0.0314 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2416 1.3829 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5995 2.2651 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 0.8070 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2093 2.3963 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 1.4516 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 -0.1486 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 -1.2545 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4985 -1.2467 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 -1.8761 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7285 1.1385 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 3.0035 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5054 3.4449 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4599 3.3017 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3983 2.7600 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7547 2.3643 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5681 0.5175 -3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0636 1.3508 -3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6614 -0.6925 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5024 -1.7106 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6879 -1.1807 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8587 1.5382 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5834 1.2208 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0401 -0.0187 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0816 1.6648 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2208 2.6326 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8279 2.3778 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4811 1.8497 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7323 1.1926 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4856 -0.1939 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0099 -0.4303 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8393 -0.2196 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1674 -1.4596 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1174 -1.5670 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8222 0.2294 -2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9547 -1.8611 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5494 -2.7323 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8175 -2.7633 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5066 -1.9387 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6563 -0.5269 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5809 1.8201 -3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1259 2.8197 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3419 2.8117 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 3.8583 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 3.6672 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7232 3.5518 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 1.6244 3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 0.1907 3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3118 2.1807 3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1689 -1.5053 3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 -1.1189 6.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8059 -3.3607 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1175 -3.0941 4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 -5.0273 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 -5.4628 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -3.9760 -3.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 -2.5654 -3.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4811 -1.4590 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 -3.5821 -3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 -0.7004 -3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7760 1.3484 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 1.5803 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 1.7750 -3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9100 -1.3515 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5312 -2.9977 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5811 -4.9639 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8001 -4.1760 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0968 -4.6263 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2517 -6.2355 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7151 -5.3990 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6428 -7.2976 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9007 -5.2847 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1618 -6.9225 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8394 -3.2387 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0210 -4.3821 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8975 0.9906 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1473 -0.6517 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7336 0.1917 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8702 1.9023 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5571 3.3731 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6749 5.7040 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4997 5.3392 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8792 3.7480 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5455 6.1128 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4695 4.6274 -0.8516 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 1 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
31 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
24 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
58 62 1 0
62 63 1 0
19 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
16 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
9 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
78 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
74 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
4 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
95 2 1 0
89 7 1 0
72 11 1 0
85 76 1 0
68 18 1 0
62 21 1 0
53 26 1 0
36 29 1 0
51 39 1 0
51 34 1 0
47 40 1 0
1 97 1 0
1 98 1 0
1 99 1 0
2100 1 0
4101 1 0
6102 1 0
6103 1 0
7104 1 0
9105 1 0
11106 1 0
12107 1 0
13108 1 0
13109 1 0
14110 1 0
16111 1 0
18112 1 0
19113 1 0
21114 1 0
22115 1 0
23116 1 0
24117 1 0
26118 1 0
27119 1 0
27120 1 0
28121 1 0
28122 1 0
30123 1 0
30124 1 0
30125 1 0
31126 1 0
32127 1 0
32128 1 0
33129 1 0
33130 1 0
35131 1 0
35132 1 0
35133 1 0
36134 1 0
37135 1 0
38136 1 0
39137 1 0
40138 1 0
41139 1 0
41140 1 0
43141 1 0
43142 1 0
43143 1 0
44144 1 0
44145 1 0
44146 1 0
45147 1 0
45148 1 0
46149 1 0
46150 1 0
48151 1 0
48152 1 0
48153 1 0
49154 1 0
50155 1 0
52156 1 0
52157 1 0
52158 1 0
54159 1 0
54160 1 0
54161 1 0
55162 1 0
55163 1 0
56164 1 0
58165 1 0
61166 1 0
62167 1 0
63168 1 0
65169 1 0
65170 1 0
66171 1 0
67172 1 0
68173 1 0
69174 1 0
70175 1 0
71176 1 0
72177 1 0
73178 1 0
74179 1 0
76180 1 0
78181 1 0
79182 1 0
79183 1 0
80184 1 0
81185 1 0
82186 1 0
83187 1 0
84188 1 0
85189 1 0
86190 1 0
87191 1 0
88192 1 0
89193 1 0
90194 1 0
91195 1 0
92196 1 0
93197 1 0
94198 1 0
95199 1 0
96200 1 0
M END
3D SDF for HMDB0039410 (Phaseoloside D)
Mrv0541 05061311062D
96106 0 0 0 0 999 V2000
1.0967 -7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6612 4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7218 4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9059 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0389 1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 2.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9059 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9060 2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1915 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 -5.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -5.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 -6.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 2.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 -5.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 -5.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2413 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2414 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -2.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -5.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8124 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7612 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1915 3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1915 2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0481 1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8124 -6.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -6.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9558 -5.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -5.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -4.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9558 -3.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 -5.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -3.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 -3.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 -2.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -2.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 -1.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7612 2.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 2.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 1.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 -4.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -5.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8124 -4.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -3.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -2.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 -0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 -3.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 2 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
16 15 1 0 0 0 0
18 17 2 0 0 0 0
25 1 1 0 0 0 0
26 9 1 0 0 0 0
27 19 1 0 0 0 0
27 26 1 0 0 0 0
28 22 1 0 0 0 0
29 20 1 0 0 0 0
30 21 1 0 0 0 0
31 23 1 0 0 0 0
32 11 1 0 0 0 0
33 10 1 0 0 0 0
34 12 1 0 0 0 0
35 25 1 0 0 0 0
36 28 1 0 0 0 0
37 29 1 0 0 0 0
38 31 1 0 0 0 0
39 35 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
43 39 1 0 0 0 0
44 40 1 0 0 0 0
45 42 1 0 0 0 0
48 30 1 0 0 0 0
48 42 1 0 0 0 0
49 46 1 0 0 0 0
49 47 1 0 0 0 0
50 46 1 0 0 0 0
51 36 1 0 0 0 0
52 41 1 0 0 0 0
53 50 1 0 0 0 0
54 43 1 0 0 0 0
55 44 1 0 0 0 0
56 45 1 0 0 0 0
57 47 1 0 0 0 0
58 51 1 0 0 0 0
59 52 1 0 0 0 0
60 2 1 0 0 0 0
60 3 1 0 0 0 0
60 15 1 0 0 0 0
60 19 1 0 0 0 0
61 4 1 0 0 0 0
61 16 1 0 0 0 0
61 17 1 0 0 0 0
61 27 1 0 0 0 0
62 5 1 0 0 0 0
62 13 1 0 0 0 0
62 32 1 0 0 0 0
62 33 1 0 0 0 0
63 6 1 0 0 0 0
63 24 1 0 0 0 0
63 32 1 0 0 0 0
63 34 1 0 0 0 0
64 7 1 0 0 0 0
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64 26 1 0 0 0 0
65 8 1 0 0 0 0
65 14 1 0 0 0 0
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65 64 1 0 0 0 0
66 20 1 0 0 0 0
67 21 1 0 0 0 0
68 24 1 0 0 0 0
69 28 1 0 0 0 0
70 35 1 0 0 0 0
71 36 1 0 0 0 0
72 37 1 0 0 0 0
73 38 1 0 0 0 0
74 39 1 0 0 0 0
75 40 1 0 0 0 0
76 41 1 0 0 0 0
77 42 1 0 0 0 0
78 43 1 0 0 0 0
79 44 1 0 0 0 0
80 45 1 0 0 0 0
81 46 1 0 0 0 0
82 47 1 0 0 0 0
83 53 2 0 0 0 0
84 53 1 0 0 0 0
85 22 1 0 0 0 0
85 58 1 0 0 0 0
86 23 1 0 0 0 0
86 54 1 0 0 0 0
87 25 1 0 0 0 0
87 54 1 0 0 0 0
88 29 1 0 0 0 0
88 55 1 0 0 0 0
89 30 1 0 0 0 0
89 56 1 0 0 0 0
90 31 1 0 0 0 0
90 59 1 0 0 0 0
91 34 1 0 0 0 0
91 57 1 0 0 0 0
92 48 1 0 0 0 0
92 59 1 0 0 0 0
93 49 1 0 0 0 0
93 58 1 0 0 0 0
94 50 1 0 0 0 0
94 57 1 0 0 0 0
95 51 1 0 0 0 0
95 56 1 0 0 0 0
96 52 1 0 0 0 0
96 55 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039410
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84)
> <INCHI_KEY>
ZMDKFHXZYJWUIE-UHFFFAOYSA-N
> <FORMULA>
C65H104O31
> <MOLECULAR_WEIGHT>
1381.5027
> <EXACT_MASS>
1380.65615661
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
142.84818791837728
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.08
> <JCHEM_LOGP>
-2.823388581666666
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.724295791356376
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3483467634822572
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685519230448108
> <JCHEM_POLAR_SURFACE_AREA>
491.97000000000025
> <JCHEM_REFRACTIVITY>
321.90619999999967
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,12b,14a-dodecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039410 (Phaseoloside D)HMDB0039410
RDKit 3D
Phaseoloside D
200210 0 0 0 0 0 0 0 0999 V2000
-10.9231 7.5855 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2900 2.6309 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4920 2.4743 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6595 1.1584 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2000 1.3506 -2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9558 0.0221 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7285 1.1385 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5054 3.4449 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3419 2.8117 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4814 3.6672 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7232 3.5518 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3118 2.1807 3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
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96200 1 0
M END
PDB for HMDB0039410 (Phaseoloside D)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 2.047 -13.474 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.301 8.496 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -16.281 8.496 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.624 3.466 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.622 3.466 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.279 -1.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -12.623 1.156 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.273 3.416 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.290 5.006 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.956 4.236 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.956 -0.384 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.955 1.926 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.289 2.696 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -11.290 0.386 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -16.624 6.546 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -16.625 5.006 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -15.291 2.696 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -13.957 1.926 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.957 6.546 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 14.050 -11.164 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.715 -1.924 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.381 2.696 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.048 -9.624 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.299 -1.564 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.047 -11.934 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.623 4.236 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -13.957 5.006 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.714 1.926 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.050 -9.624 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.382 -2.694 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.382 -8.854 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.622 0.386 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.956 2.696 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.955 0.386 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.713 -11.164 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.714 0.386 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 15.384 -8.854 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.715 -9.624 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.713 -9.624 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.384 -7.314 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.049 -8.854 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.048 -5.004 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.047 -8.854 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 14.050 -6.544 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.714 -4.234 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.620 1.926 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.954 -0.384 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 7.382 -4.234 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.620 0.386 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.954 2.696 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 3.381 -0.384 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 10.049 -7.314 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.954 4.236 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 3.381 -9.624 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 12.716 -7.314 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.714 -2.694 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.288 0.386 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.047 0.386 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.715 -6.544 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -15.291 7.316 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -15.291 4.236 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.622 1.926 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.289 -0.384 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.623 2.696 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -11.290 1.926 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 12.716 -11.934 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 10.049 -2.694 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -6.825 -3.011 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 6.048 2.696 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -0.620 -11.934 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 6.048 -0.384 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 16.717 -9.624 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 8.715 -11.164 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -0.620 -8.854 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 16.717 -6.544 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 11.383 -9.624 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 6.048 -6.544 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 2.047 -7.314 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 14.050 -5.004 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 3.381 -5.004 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 0.713 2.696 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -1.954 -1.924 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -3.288 5.006 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -0.620 5.006 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 2.047 1.926 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 4.714 -8.854 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 3.381 -11.164 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 12.716 -8.854 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 6.048 -1.924 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 7.382 -7.314 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -4.621 -0.384 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 8.715 -5.004 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 0.713 -0.384 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -3.288 1.926 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 3.381 -1.924 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 11.383 -6.544 0.000 0.00 0.00 O+0 CONECT 1 25 CONECT 2 60 CONECT 3 60 CONECT 4 61 CONECT 5 62 CONECT 6 63 CONECT 7 64 CONECT 8 65 CONECT 9 10 26 CONECT 10 9 33 CONECT 11 14 32 CONECT 12 13 34 CONECT 13 12 62 CONECT 14 11 65 CONECT 15 16 60 CONECT 16 15 61 CONECT 17 18 61 CONECT 18 17 64 CONECT 19 27 60 CONECT 20 29 66 CONECT 21 30 67 CONECT 22 28 85 CONECT 23 31 86 CONECT 24 63 68 CONECT 25 1 35 87 CONECT 26 9 27 64 CONECT 27 19 26 61 CONECT 28 22 36 69 CONECT 29 20 37 88 CONECT 30 21 48 89 CONECT 31 23 38 90 CONECT 32 11 62 63 CONECT 33 10 62 65 CONECT 34 12 63 91 CONECT 35 25 39 70 CONECT 36 28 51 71 CONECT 37 29 40 72 CONECT 38 31 41 73 CONECT 39 35 43 74 CONECT 40 37 44 75 CONECT 41 38 52 76 CONECT 42 45 48 77 CONECT 43 39 54 78 CONECT 44 40 55 79 CONECT 45 42 56 80 CONECT 46 49 50 81 CONECT 47 49 57 82 CONECT 48 30 42 92 CONECT 49 46 47 93 CONECT 50 46 53 94 CONECT 51 36 58 95 CONECT 52 41 59 96 CONECT 53 50 83 84 CONECT 54 43 86 87 CONECT 55 44 88 96 CONECT 56 45 89 95 CONECT 57 47 91 94 CONECT 58 51 85 93 CONECT 59 52 90 92 CONECT 60 2 3 15 19 CONECT 61 4 16 17 27 CONECT 62 5 13 32 33 CONECT 63 6 24 32 34 CONECT 64 7 18 26 65 CONECT 65 8 14 33 64 CONECT 66 20 CONECT 67 21 CONECT 68 24 CONECT 69 28 CONECT 70 35 CONECT 71 36 CONECT 72 37 CONECT 73 38 CONECT 74 39 CONECT 75 40 CONECT 76 41 CONECT 77 42 CONECT 78 43 CONECT 79 44 CONECT 80 45 CONECT 81 46 CONECT 82 47 CONECT 83 53 CONECT 84 53 CONECT 85 22 58 CONECT 86 23 54 CONECT 87 25 54 CONECT 88 29 55 CONECT 89 30 56 CONECT 90 31 59 CONECT 91 34 57 CONECT 92 48 59 CONECT 93 49 58 CONECT 94 50 57 CONECT 95 51 56 CONECT 96 52 55 MASTER 0 0 0 0 0 0 0 0 96 0 212 0 END 3D PDB for HMDB0039410 (Phaseoloside D)COMPND HMDB0039410 HETATM 1 C1 UNL 1 -10.923 7.585 0.239 1.00 0.00 C HETATM 2 C2 UNL 1 -10.786 6.072 0.006 1.00 0.00 C HETATM 3 O1 UNL 1 -9.471 5.769 0.207 1.00 0.00 O HETATM 4 C3 UNL 1 -9.193 4.509 0.679 1.00 0.00 C HETATM 5 O2 UNL 1 -9.593 3.500 -0.153 1.00 0.00 O HETATM 6 C4 UNL 1 -8.547 2.733 -0.663 1.00 0.00 C HETATM 7 C5 UNL 1 -9.089 1.634 -1.540 1.00 0.00 C HETATM 8 O3 UNL 1 -8.160 0.832 -2.103 1.00 0.00 O HETATM 9 C6 UNL 1 -7.535 -0.064 -1.266 1.00 0.00 C HETATM 10 O4 UNL 1 -6.371 0.375 -0.733 1.00 0.00 O HETATM 11 C7 UNL 1 -5.207 -0.178 -1.068 1.00 0.00 C HETATM 12 C8 UNL 1 -4.497 -0.637 0.185 1.00 0.00 C HETATM 13 C9 UNL 1 -4.867 0.187 1.382 1.00 0.00 C HETATM 14 O5 UNL 1 -4.238 -0.331 2.503 1.00 0.00 O HETATM 15 O6 UNL 1 -3.113 -0.606 0.011 1.00 0.00 O HETATM 16 C10 UNL 1 -2.694 -1.095 -1.188 1.00 0.00 C HETATM 17 O7 UNL 1 -1.304 -1.156 -1.202 1.00 0.00 O HETATM 18 C11 UNL 1 -0.760 -2.341 -1.504 1.00 0.00 C HETATM 19 C12 UNL 1 0.192 -2.946 -0.460 1.00 0.00 C HETATM 20 O8 UNL 1 -0.058 -2.570 0.822 1.00 0.00 O HETATM 21 C13 UNL 1 0.991 -1.844 1.389 1.00 0.00 C HETATM 22 C14 UNL 1 0.543 -0.384 1.553 1.00 0.00 C HETATM 23 O9 UNL 1 -0.608 -0.417 2.329 1.00 0.00 O HETATM 24 C15 UNL 1 1.644 0.355 2.335 1.00 0.00 C HETATM 25 O10 UNL 1 2.820 0.367 1.692 1.00 0.00 O HETATM 26 C16 UNL 1 3.348 1.434 1.084 1.00 0.00 C HETATM 27 C17 UNL 1 3.386 1.375 -0.418 1.00 0.00 C HETATM 28 C18 UNL 1 4.559 0.775 -1.081 1.00 0.00 C HETATM 29 C19 UNL 1 5.657 0.315 -0.164 1.00 0.00 C HETATM 30 C20 UNL 1 5.209 -1.024 0.379 1.00 0.00 C HETATM 31 C21 UNL 1 5.863 1.406 0.821 1.00 0.00 C HETATM 32 C22 UNL 1 6.290 2.631 0.035 1.00 0.00 C HETATM 33 C23 UNL 1 7.492 2.474 -0.811 1.00 0.00 C HETATM 34 C24 UNL 1 7.659 1.158 -1.509 1.00 0.00 C HETATM 35 C25 UNL 1 7.200 1.351 -2.957 1.00 0.00 C HETATM 36 C26 UNL 1 6.956 0.022 -0.893 1.00 0.00 C HETATM 37 C27 UNL 1 7.868 -0.788 -0.012 1.00 0.00 C HETATM 38 C28 UNL 1 9.125 -0.494 0.248 1.00 0.00 C HETATM 39 C29 UNL 1 9.843 0.712 -0.306 1.00 0.00 C HETATM 40 C30 UNL 1 11.288 0.404 -0.630 1.00 0.00 C HETATM 41 C31 UNL 1 12.229 0.600 0.531 1.00 0.00 C HETATM 42 C32 UNL 1 13.631 0.543 -0.003 1.00 0.00 C HETATM 43 C33 UNL 1 14.065 1.903 -0.516 1.00 0.00 C HETATM 44 C34 UNL 1 14.542 0.230 1.195 1.00 0.00 C HETATM 45 C35 UNL 1 13.894 -0.516 -1.015 1.00 0.00 C HETATM 46 C36 UNL 1 12.858 -0.694 -2.072 1.00 0.00 C HETATM 47 C37 UNL 1 11.510 -0.881 -1.350 1.00 0.00 C HETATM 48 C38 UNL 1 11.699 -2.083 -0.458 1.00 0.00 C HETATM 49 C39 UNL 1 10.423 -1.069 -2.337 1.00 0.00 C HETATM 50 C40 UNL 1 9.379 -0.258 -2.466 1.00 0.00 C HETATM 51 C41 UNL 1 9.165 0.957 -1.626 1.00 0.00 C HETATM 52 C42 UNL 1 9.815 2.135 -2.265 1.00 0.00 C HETATM 53 C43 UNL 1 4.677 1.795 1.653 1.00 0.00 C HETATM 54 C44 UNL 1 4.685 3.341 1.806 1.00 0.00 C HETATM 55 C45 UNL 1 4.941 1.301 3.052 1.00 0.00 C HETATM 56 O11 UNL 1 4.097 1.758 4.037 1.00 0.00 O HETATM 57 O12 UNL 1 1.756 -0.147 3.603 1.00 0.00 O HETATM 58 C46 UNL 1 2.122 -1.489 3.624 1.00 0.00 C HETATM 59 C47 UNL 1 2.226 -2.032 4.984 1.00 0.00 C HETATM 60 O13 UNL 1 2.532 -3.236 5.123 1.00 0.00 O HETATM 61 O14 UNL 1 1.996 -1.240 6.073 1.00 0.00 O HETATM 62 C48 UNL 1 1.264 -2.365 2.761 1.00 0.00 C HETATM 63 O15 UNL 1 0.020 -2.624 3.357 1.00 0.00 O HETATM 64 O16 UNL 1 0.336 -4.282 -0.654 1.00 0.00 O HETATM 65 C49 UNL 1 0.900 -4.583 -1.847 1.00 0.00 C HETATM 66 C50 UNL 1 1.015 -3.487 -2.815 1.00 0.00 C HETATM 67 O17 UNL 1 2.320 -2.937 -2.700 1.00 0.00 O HETATM 68 C51 UNL 1 -0.026 -2.425 -2.846 1.00 0.00 C HETATM 69 O18 UNL 1 -0.905 -2.651 -3.888 1.00 0.00 O HETATM 70 C52 UNL 1 -3.049 -0.112 -2.280 1.00 0.00 C HETATM 71 O19 UNL 1 -1.969 0.720 -2.591 1.00 0.00 O HETATM 72 C53 UNL 1 -4.269 0.695 -1.896 1.00 0.00 C HETATM 73 O20 UNL 1 -4.918 0.978 -3.102 1.00 0.00 O HETATM 74 C54 UNL 1 -8.404 -0.738 -0.256 1.00 0.00 C HETATM 75 O21 UNL 1 -9.253 -1.598 -0.997 1.00 0.00 O HETATM 76 C55 UNL 1 -9.228 -2.910 -0.517 1.00 0.00 C HETATM 77 O22 UNL 1 -10.453 -3.308 -0.058 1.00 0.00 O HETATM 78 C56 UNL 1 -10.694 -4.630 0.108 1.00 0.00 C HETATM 79 C57 UNL 1 -11.021 -4.868 1.583 1.00 0.00 C HETATM 80 O23 UNL 1 -11.296 -6.199 1.855 1.00 0.00 O HETATM 81 C58 UNL 1 -9.528 -5.534 -0.228 1.00 0.00 C HETATM 82 O24 UNL 1 -9.963 -6.845 -0.210 1.00 0.00 O HETATM 83 C59 UNL 1 -9.054 -5.180 -1.617 1.00 0.00 C HETATM 84 O25 UNL 1 -7.990 -5.991 -1.946 1.00 0.00 O HETATM 85 C60 UNL 1 -8.630 -3.752 -1.615 1.00 0.00 C HETATM 86 O26 UNL 1 -7.230 -3.744 -1.405 1.00 0.00 O HETATM 87 C61 UNL 1 -9.384 0.235 0.405 1.00 0.00 C HETATM 88 O27 UNL 1 -10.309 -0.422 1.204 1.00 0.00 O HETATM 89 C62 UNL 1 -10.138 0.879 -0.741 1.00 0.00 C HETATM 90 O28 UNL 1 -11.006 1.817 -0.201 1.00 0.00 O HETATM 91 C63 UNL 1 -9.770 4.385 2.071 1.00 0.00 C HETATM 92 O29 UNL 1 -9.083 5.303 2.883 1.00 0.00 O HETATM 93 C64 UNL 1 -11.220 4.732 2.104 1.00 0.00 C HETATM 94 O30 UNL 1 -11.915 3.511 2.282 1.00 0.00 O HETATM 95 C65 UNL 1 -11.773 5.344 0.863 1.00 0.00 C HETATM 96 O31 UNL 1 -12.562 4.435 0.110 1.00 0.00 O HETATM 97 H1 UNL 1 -12.013 7.811 0.033 1.00 0.00 H HETATM 98 H2 UNL 1 -10.786 7.802 1.317 1.00 0.00 H HETATM 99 H3 UNL 1 -10.250 8.153 -0.409 1.00 0.00 H HETATM 100 H4 UNL 1 -11.011 5.892 -1.082 1.00 0.00 H HETATM 101 H5 UNL 1 -8.069 4.461 0.770 1.00 0.00 H HETATM 102 H6 UNL 1 -7.826 2.428 0.088 1.00 0.00 H HETATM 103 H7 UNL 1 -7.987 3.437 -1.351 1.00 0.00 H HETATM 104 H8 UNL 1 -9.641 2.149 -2.369 1.00 0.00 H HETATM 105 H9 UNL 1 -7.222 -0.911 -1.966 1.00 0.00 H HETATM 106 H10 UNL 1 -5.367 -1.063 -1.714 1.00 0.00 H HETATM 107 H11 UNL 1 -4.782 -1.678 0.372 1.00 0.00 H HETATM 108 H12 UNL 1 -4.584 1.246 1.288 1.00 0.00 H HETATM 109 H13 UNL 1 -5.962 0.129 1.566 1.00 0.00 H HETATM 110 H14 UNL 1 -4.308 -1.328 2.561 1.00 0.00 H HETATM 111 H15 UNL 1 -3.154 -2.073 -1.458 1.00 0.00 H HETATM 112 H16 UNL 1 -1.575 -3.087 -1.620 1.00 0.00 H HETATM 113 H17 UNL 1 1.213 -2.498 -0.729 1.00 0.00 H HETATM 114 H18 UNL 1 1.865 -1.779 0.712 1.00 0.00 H HETATM 115 H19 UNL 1 0.298 0.102 0.607 1.00 0.00 H HETATM 116 H20 UNL 1 -0.511 0.031 3.205 1.00 0.00 H HETATM 117 H21 UNL 1 1.242 1.383 2.387 1.00 0.00 H HETATM 118 H22 UNL 1 2.599 2.265 1.298 1.00 0.00 H HETATM 119 H23 UNL 1 2.471 0.807 -0.751 1.00 0.00 H HETATM 120 H24 UNL 1 3.209 2.396 -0.807 1.00 0.00 H HETATM 121 H25 UNL 1 4.981 1.452 -1.831 1.00 0.00 H HETATM 122 H26 UNL 1 4.281 -0.149 -1.679 1.00 0.00 H HETATM 123 H27 UNL 1 4.125 -1.254 0.122 1.00 0.00 H HETATM 124 H28 UNL 1 5.499 -1.247 1.393 1.00 0.00 H HETATM 125 H29 UNL 1 5.689 -1.876 -0.220 1.00 0.00 H HETATM 126 H30 UNL 1 6.729 1.139 1.461 1.00 0.00 H HETATM 127 H31 UNL 1 5.472 3.004 -0.625 1.00 0.00 H HETATM 128 H32 UNL 1 6.505 3.445 0.758 1.00 0.00 H HETATM 129 H33 UNL 1 7.460 3.302 -1.586 1.00 0.00 H HETATM 130 H34 UNL 1 8.398 2.760 -0.212 1.00 0.00 H HETATM 131 H35 UNL 1 6.755 2.364 -3.123 1.00 0.00 H HETATM 132 H36 UNL 1 6.568 0.517 -3.311 1.00 0.00 H HETATM 133 H37 UNL 1 8.064 1.351 -3.685 1.00 0.00 H HETATM 134 H38 UNL 1 6.661 -0.692 -1.711 1.00 0.00 H HETATM 135 H39 UNL 1 7.502 -1.711 0.478 1.00 0.00 H HETATM 136 H40 UNL 1 9.688 -1.181 0.917 1.00 0.00 H HETATM 137 H41 UNL 1 9.859 1.538 0.393 1.00 0.00 H HETATM 138 H42 UNL 1 11.583 1.221 -1.361 1.00 0.00 H HETATM 139 H43 UNL 1 12.040 -0.019 1.402 1.00 0.00 H HETATM 140 H44 UNL 1 12.082 1.665 0.879 1.00 0.00 H HETATM 141 H45 UNL 1 13.221 2.633 -0.551 1.00 0.00 H HETATM 142 H46 UNL 1 14.828 2.378 0.147 1.00 0.00 H HETATM 143 H47 UNL 1 14.481 1.850 -1.544 1.00 0.00 H HETATM 144 H48 UNL 1 14.732 1.193 1.707 1.00 0.00 H HETATM 145 H49 UNL 1 15.486 -0.194 0.828 1.00 0.00 H HETATM 146 H50 UNL 1 14.010 -0.430 1.911 1.00 0.00 H HETATM 147 H51 UNL 1 14.839 -0.220 -1.557 1.00 0.00 H HETATM 148 H52 UNL 1 14.167 -1.460 -0.496 1.00 0.00 H HETATM 149 H53 UNL 1 13.117 -1.567 -2.675 1.00 0.00 H HETATM 150 H54 UNL 1 12.822 0.229 -2.680 1.00 0.00 H HETATM 151 H55 UNL 1 11.955 -1.861 0.574 1.00 0.00 H HETATM 152 H56 UNL 1 12.549 -2.732 -0.831 1.00 0.00 H HETATM 153 H57 UNL 1 10.817 -2.763 -0.486 1.00 0.00 H HETATM 154 H58 UNL 1 10.507 -1.939 -2.985 1.00 0.00 H HETATM 155 H59 UNL 1 8.656 -0.527 -3.231 1.00 0.00 H HETATM 156 H60 UNL 1 10.581 1.820 -3.017 1.00 0.00 H HETATM 157 H61 UNL 1 9.126 2.820 -2.800 1.00 0.00 H HETATM 158 H62 UNL 1 10.342 2.812 -1.530 1.00 0.00 H HETATM 159 H63 UNL 1 4.549 3.858 0.862 1.00 0.00 H HETATM 160 H64 UNL 1 5.481 3.667 2.465 1.00 0.00 H HETATM 161 H65 UNL 1 3.723 3.552 2.366 1.00 0.00 H HETATM 162 H66 UNL 1 5.976 1.624 3.390 1.00 0.00 H HETATM 163 H67 UNL 1 4.913 0.191 3.129 1.00 0.00 H HETATM 164 H68 UNL 1 3.312 2.181 3.674 1.00 0.00 H HETATM 165 H69 UNL 1 3.169 -1.505 3.207 1.00 0.00 H HETATM 166 H70 UNL 1 2.713 -1.119 6.807 1.00 0.00 H HETATM 167 H71 UNL 1 1.806 -3.361 2.722 1.00 0.00 H HETATM 168 H72 UNL 1 0.117 -3.094 4.220 1.00 0.00 H HETATM 169 H73 UNL 1 1.948 -5.027 -1.683 1.00 0.00 H HETATM 170 H74 UNL 1 0.370 -5.463 -2.326 1.00 0.00 H HETATM 171 H75 UNL 1 1.075 -3.976 -3.847 1.00 0.00 H HETATM 172 H76 UNL 1 2.636 -2.565 -3.550 1.00 0.00 H HETATM 173 H77 UNL 1 0.481 -1.459 -3.046 1.00 0.00 H HETATM 174 H78 UNL 1 -1.152 -3.582 -3.975 1.00 0.00 H HETATM 175 H79 UNL 1 -3.253 -0.700 -3.230 1.00 0.00 H HETATM 176 H80 UNL 1 -1.776 1.348 -1.849 1.00 0.00 H HETATM 177 H81 UNL 1 -3.911 1.580 -1.360 1.00 0.00 H HETATM 178 H82 UNL 1 -4.461 1.775 -3.470 1.00 0.00 H HETATM 179 H83 UNL 1 -7.910 -1.352 0.488 1.00 0.00 H HETATM 180 H84 UNL 1 -8.531 -2.998 0.369 1.00 0.00 H HETATM 181 H85 UNL 1 -11.581 -4.964 -0.479 1.00 0.00 H HETATM 182 H86 UNL 1 -11.800 -4.176 1.955 1.00 0.00 H HETATM 183 H87 UNL 1 -10.097 -4.626 2.191 1.00 0.00 H HETATM 184 H88 UNL 1 -12.252 -6.235 2.113 1.00 0.00 H HETATM 185 H89 UNL 1 -8.715 -5.399 0.502 1.00 0.00 H HETATM 186 H90 UNL 1 -9.643 -7.298 0.598 1.00 0.00 H HETATM 187 H91 UNL 1 -9.901 -5.285 -2.331 1.00 0.00 H HETATM 188 H92 UNL 1 -8.162 -6.922 -1.734 1.00 0.00 H HETATM 189 H93 UNL 1 -8.839 -3.239 -2.582 1.00 0.00 H HETATM 190 H94 UNL 1 -7.021 -4.382 -0.654 1.00 0.00 H HETATM 191 H95 UNL 1 -8.898 0.991 1.021 1.00 0.00 H HETATM 192 H96 UNL 1 -11.147 -0.652 0.759 1.00 0.00 H HETATM 193 H97 UNL 1 -10.734 0.192 -1.337 1.00 0.00 H HETATM 194 H98 UNL 1 -11.870 1.902 -0.711 1.00 0.00 H HETATM 195 H99 UNL 1 -9.557 3.373 2.511 1.00 0.00 H HETATM 196 HA0 UNL 1 -9.675 5.704 3.566 1.00 0.00 H HETATM 197 HA1 UNL 1 -11.500 5.339 2.997 1.00 0.00 H HETATM 198 HA2 UNL 1 -12.879 3.748 2.093 1.00 0.00 H HETATM 199 HA3 UNL 1 -12.545 6.113 1.185 1.00 0.00 H HETATM 200 HA4 UNL 1 -12.470 4.627 -0.852 1.00 0.00 H CONECT 1 2 97 98 99 CONECT 2 3 95 100 CONECT 3 4 CONECT 4 5 91 101 CONECT 5 6 CONECT 6 7 102 103 CONECT 7 8 89 104 CONECT 8 9 CONECT 9 10 74 105 CONECT 10 11 CONECT 11 12 72 106 CONECT 12 13 15 107 CONECT 13 14 108 109 CONECT 14 110 CONECT 15 16 CONECT 16 17 70 111 CONECT 17 18 CONECT 18 19 68 112 CONECT 19 20 64 113 CONECT 20 21 CONECT 21 22 62 114 CONECT 22 23 24 115 CONECT 23 116 CONECT 24 25 57 117 CONECT 25 26 CONECT 26 27 53 118 CONECT 27 28 119 120 CONECT 28 29 121 122 CONECT 29 30 31 36 CONECT 30 123 124 125 CONECT 31 32 53 126 CONECT 32 33 127 128 CONECT 33 34 129 130 CONECT 34 35 36 51 CONECT 35 131 132 133 CONECT 36 37 134 CONECT 37 38 38 135 CONECT 38 39 136 CONECT 39 40 51 137 CONECT 40 41 47 138 CONECT 41 42 139 140 CONECT 42 43 44 45 CONECT 43 141 142 143 CONECT 44 144 145 146 CONECT 45 46 147 148 CONECT 46 47 149 150 CONECT 47 48 49 CONECT 48 151 152 153 CONECT 49 50 50 154 CONECT 50 51 155 CONECT 51 52 CONECT 52 156 157 158 CONECT 53 54 55 CONECT 54 159 160 161 CONECT 55 56 162 163 CONECT 56 164 CONECT 57 58 CONECT 58 59 62 165 CONECT 59 60 60 61 CONECT 61 166 CONECT 62 63 167 CONECT 63 168 CONECT 64 65 CONECT 65 66 169 170 CONECT 66 67 68 171 CONECT 67 172 CONECT 68 69 173 CONECT 69 174 CONECT 70 71 72 175 CONECT 71 176 CONECT 72 73 177 CONECT 73 178 CONECT 74 75 87 179 CONECT 75 76 CONECT 76 77 85 180 CONECT 77 78 CONECT 78 79 81 181 CONECT 79 80 182 183 CONECT 80 184 CONECT 81 82 83 185 CONECT 82 186 CONECT 83 84 85 187 CONECT 84 188 CONECT 85 86 189 CONECT 86 190 CONECT 87 88 89 191 CONECT 88 192 CONECT 89 90 193 CONECT 90 194 CONECT 91 92 93 195 CONECT 92 196 CONECT 93 94 95 197 CONECT 94 198 CONECT 95 96 199 CONECT 96 200 END SMILES for HMDB0039410 (Phaseoloside D)CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0039410 (Phaseoloside D)InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84) 3D Structure for HMDB0039410 (Phaseoloside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H104O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1381.5027 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1380.65615661 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,12b,14a-dodecahydropicen-3-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 30937-16-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZMDKFHXZYJWUIE-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 Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB018987 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00003541 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752637 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1876991 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
