Showing metabocard for Floratheasaponin B (HMDB0302060)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 06:09:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 06:09:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302060 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Floratheasaponin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Floratheasaponin b is a member of the class of compounds known as triterpene saponins. Triterpene saponins 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. Floratheasaponin b is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Floratheasaponin b can be found in tea, which makes floratheasaponin b a potential biomarker for the consumption of this food product. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302060 (Floratheasaponin B)
Mrv0541 02241212202D
92100 0 0 0 0 999 V2000
-4.9795 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.8361 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.5505 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -1.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.4071 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4507 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4507 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8797 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7363 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3086 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3086 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.7376 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2606 4.2355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9049 4.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20 15 1 0 0 0 0
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29 26 1 0 0 0 0
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4 38 1 1 0 0 0
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91 92 1 0 0 0 0
M END
3D MOL for HMDB0302060 (Floratheasaponin B)HMDB0302060
RDKit 3D
Floratheasaponin B
185193 0 0 0 0 0 0 0 0999 V2000
13.7145 2.3621 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6347 1.0110 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5137 0.3376 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5607 -1.0112 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2544 0.9109 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1372 2.0552 1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1053 0.1995 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7944 0.5890 0.6648 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9638 0.7124 -0.6072 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.6108 4.4715 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 3.5635 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3338 -0.5588 -1.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.0672 3.0473 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9774 5.6832 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3732 6.1997 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 5.4565 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3813 2.5286 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 3.5867 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7307 0.1013 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8666 2.8153 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9503 2.0599 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7093 -0.1560 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7224 0.2958 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1509 -0.6606 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5283 -0.0274 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5482 2.3015 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7919 2.9491 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 4.0954 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9686 4.2860 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2940 5.0918 4.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0129 5.9342 3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4097 3.7385 4.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8414 4.0070 6.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9334 1.2217 4.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4136 2.1651 4.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5236 0.0421 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 -1.1791 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -5.0005 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4975 -6.0762 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 -4.5308 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6404 -5.9526 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7442 -4.2708 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9189 -6.1240 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6507 -3.8059 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0480 -3.5757 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7756 -1.8024 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7838 -1.9628 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 -3.0003 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 -1.7202 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 -1.3065 -3.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 -3.6065 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 -2.4666 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 -2.6374 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 -0.4943 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 -2.5936 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 -3.4921 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 -2.7131 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3411 -1.1060 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -3.5589 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 -2.8081 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 -3.3496 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 0.7213 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7499 1.2926 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 1.3008 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4079 -2.3714 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 -0.1402 -3.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0790 -1.3172 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0393 0.5813 -3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
9 17 1 0
17 18 1 6
18 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
20 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 1
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
37 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
43 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
33 76 1 0
76 77 1 0
76 78 1 0
76 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 1
82 84 1 0
84 85 1 6
84 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
22 8 1 0
84 25 1 0
88 17 1 0
82 28 1 0
79 29 1 0
63 35 1 0
74 65 1 0
52 45 1 0
61 54 1 0
1 90 1 0
1 91 1 0
1 92 1 0
2 93 1 0
4 94 1 0
4 95 1 0
4 96 1 0
8 97 1 1
9 98 1 6
14 99 1 0
14100 1 0
14101 1 0
15102 1 0
16103 1 0
16104 1 0
16105 1 0
18106 1 0
18107 1 0
19108 1 0
20109 1 6
21110 1 0
21111 1 0
23112 1 0
23113 1 0
23114 1 0
24115 1 0
24116 1 0
24117 1 0
26118 1 0
27119 1 0
27120 1 0
28121 1 6
30122 1 0
30123 1 0
30124 1 0
31125 1 0
31126 1 0
32127 1 0
32128 1 0
33129 1 6
35130 1 6
37131 1 6
40132 1 0
41133 1 6
42134 1 0
43135 1 6
45136 1 6
47137 1 0
47138 1 0
48139 1 6
49140 1 0
50141 1 6
51142 1 0
52143 1 1
54144 1 6
56145 1 0
56146 1 0
57147 1 1
58148 1 0
59149 1 1
60150 1 0
61151 1 1
62152 1 0
63153 1 1
65154 1 1
67155 1 1
68156 1 0
68157 1 0
69158 1 0
70159 1 1
71160 1 0
72161 1 1
73162 1 0
74163 1 6
75164 1 0
77165 1 0
77166 1 0
77167 1 0
78168 1 0
78169 1 0
78170 1 0
79171 1 6
80172 1 0
80173 1 0
81174 1 0
81175 1 0
83176 1 0
83177 1 0
83178 1 0
85179 1 0
85180 1 0
85181 1 0
86182 1 1
87183 1 0
88184 1 6
89185 1 0
M END
3D SDF for HMDB0302060 (Floratheasaponin B)
Mrv0541 02241212202D
92100 0 0 0 0 999 V2000
-4.9795 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9795 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2650 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2650 -1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5505 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8361 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8361 -1.6205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8361 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -1.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1216 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4071 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4071 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6927 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4084 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4084 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1229 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8373 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1229 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8373 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -4.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -5.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -6.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 -4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4084 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -0.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 -3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4507 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4507 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8797 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8797 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1652 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3086 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3086 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7376 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7376 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4520 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4520 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4356 2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0231 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 4.2355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6731 3.5210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6731 4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4981 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6731 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 3.1024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9517 2.8889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5351 3.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 4.2692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5246 4.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9413 3.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3111 5.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 4.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 2.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 4.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 5.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 6 0 0 0
25 26 1 0 0 0 0
29 26 1 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 31 1 0 0 0 0
4 38 1 1 0 0 0
32 33 1 0 0 0 0
32 36 2 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
33 37 1 0 0 0 0
32 38 1 0 0 0 0
6 39 1 6 0 0 0
5 40 1 6 0 0 0
40 41 1 0 0 0 0
10 42 1 1 0 0 0
9 43 1 1 0 0 0
8 44 1 1 0 0 0
14 45 1 1 0 0 0
13 46 1 6 0 0 0
15 47 1 6 0 0 0
18 48 1 1 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 61 1 6 0 0 0
51 52 1 0 0 0 0
51 56 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 1 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 6 0 0 0
56 70 1 1 0 0 0
51 90 1 6 0 0 0
52 61 1 1 0 0 0
62 63 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 1 0 0 0
67 69 1 1 0 0 0
62 80 1 6 0 0 0
63 70 1 1 0 0 0
71 72 1 0 0 0 0
71 76 1 0 0 0 0
71 79 1 1 0 0 0
72 73 1 0 0 0 0
72 80 1 6 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 1 0 0 0
76 78 1 6 0 0 0
81 82 1 0 0 0 0
81 86 1 0 0 0 0
81 89 1 6 0 0 0
82 83 1 0 0 0 0
82 90 1 1 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 1 0 0 0
86 88 1 1 0 0 0
84 91 1 1 0 0 0
91 92 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302060
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12-,26-13-/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1
> <INCHI_KEY>
PGWPRNGBVSFHFT-ZEIXNUPXSA-N
> <FORMULA>
C62H96O27
> <MOLECULAR_WEIGHT>
1273.4094
> <EXACT_MASS>
1272.613897866
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
132.06130066321458
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.48
> <JCHEM_LOGP>
0.7462315583333322
> <ALOGPS_LOGS>
-3.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.9119426126771
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
426.73000000000013
> <JCHEM_REFRACTIVITY>
304.38320000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302060 (Floratheasaponin B)HMDB0302060
RDKit 3D
Floratheasaponin B
185193 0 0 0 0 0 0 0 0999 V2000
13.7145 2.3621 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6347 1.0110 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5137 0.3376 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5607 -1.0112 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2544 0.9109 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1372 2.0552 1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1053 0.1995 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7944 0.5890 0.6648 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9638 0.7124 -0.6072 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2052 1.8687 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3139 2.9991 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2708 2.9247 -2.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0302060 (Floratheasaponin B)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -9.295 -2.255 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.629 -3.025 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.629 -4.565 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.295 -5.335 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.961 -4.565 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.961 -3.025 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.628 -2.255 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.628 -5.335 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.294 -4.565 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.294 -3.025 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.294 0.055 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.628 -0.715 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.960 -2.255 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.960 -0.715 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.627 0.055 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.627 -3.025 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.293 -2.255 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.293 -0.715 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.293 2.365 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.627 1.595 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.041 0.055 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.041 1.595 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.962 -2.255 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.629 -1.485 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -11.962 -5.335 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -13.296 -4.565 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -15.963 -3.025 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -15.963 -4.565 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -14.630 -5.335 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -13.296 -3.025 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -14.630 -6.875 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.295 -8.415 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -10.629 -9.185 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -10.629 -10.725 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.295 -11.495 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.961 -9.185 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -11.962 -8.415 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.295 -6.875 0.000 0.00 0.00 O+0 HETATM 39 H UNK 0 -8.360 -1.537 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 -7.563 -6.052 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.851 -7.425 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.294 -1.485 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.960 -5.335 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -6.628 -6.875 0.000 0.00 0.00 O+0 HETATM 45 H UNK 0 -3.960 0.825 0.000 0.00 0.00 H+0 HETATM 46 C UNK 0 -3.960 -3.795 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.627 -1.485 0.000 0.00 0.00 C+0 HETATM 48 H UNK 0 -1.293 0.825 0.000 0.00 0.00 H+0 HETATM 49 C UNK 0 1.374 -0.715 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.439 -1.432 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.042 2.365 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 2.708 1.595 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 2.708 0.055 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 4.042 -0.715 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.375 0.055 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.375 1.595 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.042 -2.255 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 5.375 -3.025 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 2.708 -3.025 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 6.709 -0.715 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 1.374 2.365 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 9.376 2.365 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.043 1.595 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 8.043 0.055 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 9.376 -0.715 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 10.710 0.055 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 10.710 1.595 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 12.044 -0.715 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 12.044 2.365 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 6.709 2.365 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 11.686 5.239 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 10.146 5.239 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 9.376 6.573 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 10.146 7.906 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 11.686 7.906 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.456 6.573 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 12.456 9.240 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 13.996 6.573 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 12.456 3.905 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 9.376 3.905 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 2.156 5.791 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 3.643 5.393 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 4.732 6.482 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 4.333 7.969 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 2.846 8.368 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 1.757 7.279 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 2.447 9.855 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 0.270 7.677 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 1.067 4.702 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 4.042 3.905 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 5.422 9.058 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 5.024 10.546 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 23 24 CONECT 3 2 4 25 CONECT 4 3 5 38 CONECT 5 4 6 8 40 CONECT 6 1 7 5 39 CONECT 7 6 10 12 CONECT 8 5 9 44 CONECT 9 8 10 43 CONECT 10 9 13 7 42 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 14 16 46 CONECT 14 11 15 13 45 CONECT 15 14 18 20 47 CONECT 16 13 17 CONECT 17 16 18 CONECT 18 17 21 15 48 CONECT 19 20 22 CONECT 20 15 19 CONECT 21 18 22 49 50 CONECT 22 19 21 61 CONECT 23 2 CONECT 24 2 CONECT 25 3 26 CONECT 26 25 29 30 CONECT 27 28 CONECT 28 27 29 CONECT 29 26 28 31 CONECT 30 26 CONECT 31 29 CONECT 32 33 36 38 CONECT 33 32 34 37 CONECT 34 33 35 CONECT 35 34 CONECT 36 32 CONECT 37 33 CONECT 38 4 32 CONECT 39 6 CONECT 40 5 41 CONECT 41 40 CONECT 42 10 CONECT 43 9 CONECT 44 8 CONECT 45 14 CONECT 46 13 CONECT 47 15 CONECT 48 18 CONECT 49 21 CONECT 50 21 CONECT 51 52 56 90 CONECT 52 51 53 61 CONECT 53 52 54 CONECT 54 53 55 57 CONECT 55 54 56 60 CONECT 56 51 55 70 CONECT 57 54 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 55 CONECT 61 22 52 CONECT 62 63 67 80 CONECT 63 62 64 70 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 62 66 69 CONECT 68 66 CONECT 69 67 CONECT 70 56 63 CONECT 71 72 76 79 CONECT 72 71 73 80 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 71 75 78 CONECT 77 75 CONECT 78 76 CONECT 79 71 CONECT 80 62 72 CONECT 81 82 86 89 CONECT 82 81 83 90 CONECT 83 82 84 CONECT 84 83 85 91 CONECT 85 84 86 87 CONECT 86 81 85 88 CONECT 87 85 CONECT 88 86 CONECT 89 81 CONECT 90 51 82 CONECT 91 84 92 CONECT 92 91 MASTER 0 0 0 0 0 0 0 0 92 0 200 0 END 3D PDB for HMDB0302060 (Floratheasaponin B)COMPND HMDB0302060 HETATM 1 C1 UNL 1 13.714 2.362 0.806 1.00 0.00 C HETATM 2 C2 UNL 1 13.635 1.011 0.233 1.00 0.00 C HETATM 3 C3 UNL 1 12.514 0.338 0.084 1.00 0.00 C HETATM 4 C4 UNL 1 12.561 -1.011 -0.503 1.00 0.00 C HETATM 5 C5 UNL 1 11.254 0.911 0.498 1.00 0.00 C HETATM 6 O1 UNL 1 11.137 2.055 1.022 1.00 0.00 O HETATM 7 O2 UNL 1 10.105 0.199 0.325 1.00 0.00 O HETATM 8 C6 UNL 1 8.794 0.589 0.665 1.00 0.00 C HETATM 9 C7 UNL 1 7.964 0.712 -0.607 1.00 0.00 C HETATM 10 O3 UNL 1 7.205 1.869 -0.542 1.00 0.00 O HETATM 11 C8 UNL 1 7.314 2.999 -1.252 1.00 0.00 C HETATM 12 O4 UNL 1 8.271 2.925 -2.111 1.00 0.00 O HETATM 13 C9 UNL 1 6.588 4.233 -1.236 1.00 0.00 C HETATM 14 C10 UNL 1 6.929 5.326 -2.188 1.00 0.00 C HETATM 15 C11 UNL 1 5.611 4.472 -0.398 1.00 0.00 C HETATM 16 C12 UNL 1 5.109 3.564 0.628 1.00 0.00 C HETATM 17 C13 UNL 1 7.334 -0.559 -1.025 1.00 0.00 C HETATM 18 C14 UNL 1 8.483 -1.603 -1.229 1.00 0.00 C HETATM 19 O5 UNL 1 7.924 -2.812 -1.636 1.00 0.00 O HETATM 20 C15 UNL 1 6.530 -1.210 0.095 1.00 0.00 C HETATM 21 C16 UNL 1 7.314 -1.377 1.330 1.00 0.00 C HETATM 22 C17 UNL 1 8.290 -0.316 1.698 1.00 0.00 C HETATM 23 C18 UNL 1 9.482 -0.908 2.476 1.00 0.00 C HETATM 24 C19 UNL 1 7.574 0.527 2.779 1.00 0.00 C HETATM 25 C20 UNL 1 5.126 -0.842 0.185 1.00 0.00 C HETATM 26 C21 UNL 1 4.395 -0.606 1.249 1.00 0.00 C HETATM 27 C22 UNL 1 2.950 -0.241 1.279 1.00 0.00 C HETATM 28 C23 UNL 1 2.253 -0.683 0.053 1.00 0.00 C HETATM 29 C24 UNL 1 0.834 -1.171 0.223 1.00 0.00 C HETATM 30 C25 UNL 1 0.635 -2.226 1.244 1.00 0.00 C HETATM 31 C26 UNL 1 0.044 0.061 0.704 1.00 0.00 C HETATM 32 C27 UNL 1 -0.744 0.716 -0.406 1.00 0.00 C HETATM 33 C28 UNL 1 -1.778 -0.192 -1.008 1.00 0.00 C HETATM 34 O6 UNL 1 -2.940 -0.172 -0.242 1.00 0.00 O HETATM 35 C29 UNL 1 -4.054 0.169 -1.001 1.00 0.00 C HETATM 36 O7 UNL 1 -4.236 1.617 -0.908 1.00 0.00 O HETATM 37 C30 UNL 1 -4.751 1.905 -2.199 1.00 0.00 C HETATM 38 C31 UNL 1 -5.265 3.299 -2.140 1.00 0.00 C HETATM 39 O8 UNL 1 -5.801 3.830 -3.179 1.00 0.00 O HETATM 40 O9 UNL 1 -5.204 4.082 -1.012 1.00 0.00 O HETATM 41 C32 UNL 1 -5.849 0.987 -2.599 1.00 0.00 C HETATM 42 O10 UNL 1 -5.409 0.042 -3.499 1.00 0.00 O HETATM 43 C33 UNL 1 -6.458 0.247 -1.402 1.00 0.00 C HETATM 44 O11 UNL 1 -7.141 1.246 -0.706 1.00 0.00 O HETATM 45 C34 UNL 1 -8.503 1.079 -0.722 1.00 0.00 C HETATM 46 O12 UNL 1 -9.115 2.024 -1.590 1.00 0.00 O HETATM 47 C35 UNL 1 -10.496 1.959 -1.414 1.00 0.00 C HETATM 48 C36 UNL 1 -10.984 0.638 -0.882 1.00 0.00 C HETATM 49 O13 UNL 1 -12.382 0.727 -0.834 1.00 0.00 O HETATM 50 C37 UNL 1 -10.444 0.399 0.545 1.00 0.00 C HETATM 51 O14 UNL 1 -11.388 0.766 1.482 1.00 0.00 O HETATM 52 C38 UNL 1 -9.183 1.233 0.610 1.00 0.00 C HETATM 53 O15 UNL 1 -8.360 0.977 1.673 1.00 0.00 O HETATM 54 C39 UNL 1 -8.203 2.097 2.453 1.00 0.00 C HETATM 55 O16 UNL 1 -6.842 2.460 2.440 1.00 0.00 O HETATM 56 C40 UNL 1 -6.796 3.821 2.641 1.00 0.00 C HETATM 57 C41 UNL 1 -7.826 4.337 3.587 1.00 0.00 C HETATM 58 O17 UNL 1 -8.807 5.094 2.924 1.00 0.00 O HETATM 59 C42 UNL 1 -8.409 3.325 4.525 1.00 0.00 C HETATM 60 O18 UNL 1 -7.605 3.230 5.643 1.00 0.00 O HETATM 61 C43 UNL 1 -8.577 1.946 3.892 1.00 0.00 C HETATM 62 O19 UNL 1 -9.905 1.573 4.075 1.00 0.00 O HETATM 63 C44 UNL 1 -5.358 -0.359 -0.603 1.00 0.00 C HETATM 64 O20 UNL 1 -5.499 -1.727 -0.429 1.00 0.00 O HETATM 65 C45 UNL 1 -5.692 -2.152 0.877 1.00 0.00 C HETATM 66 O21 UNL 1 -4.935 -3.102 1.381 1.00 0.00 O HETATM 67 C46 UNL 1 -5.309 -4.392 1.257 1.00 0.00 C HETATM 68 C47 UNL 1 -5.061 -5.061 -0.076 1.00 0.00 C HETATM 69 O22 UNL 1 -3.732 -5.174 -0.407 1.00 0.00 O HETATM 70 C48 UNL 1 -6.677 -4.665 1.791 1.00 0.00 C HETATM 71 O23 UNL 1 -6.984 -6.007 1.743 1.00 0.00 O HETATM 72 C49 UNL 1 -7.639 -3.795 0.990 1.00 0.00 C HETATM 73 O24 UNL 1 -7.815 -4.266 -0.280 1.00 0.00 O HETATM 74 C50 UNL 1 -7.178 -2.365 1.067 1.00 0.00 C HETATM 75 O25 UNL 1 -7.580 -1.863 2.322 1.00 0.00 O HETATM 76 C51 UNL 1 -1.192 -1.568 -1.230 1.00 0.00 C HETATM 77 C52 UNL 1 -1.471 -1.919 -2.708 1.00 0.00 C HETATM 78 C53 UNL 1 -1.855 -2.631 -0.449 1.00 0.00 C HETATM 79 C54 UNL 1 0.293 -1.450 -1.140 1.00 0.00 C HETATM 80 C55 UNL 1 1.059 -2.503 -1.900 1.00 0.00 C HETATM 81 C56 UNL 1 2.463 -1.936 -2.107 1.00 0.00 C HETATM 82 C57 UNL 1 3.109 -1.544 -0.814 1.00 0.00 C HETATM 83 C58 UNL 1 3.482 -2.841 -0.136 1.00 0.00 C HETATM 84 C59 UNL 1 4.365 -0.717 -1.123 1.00 0.00 C HETATM 85 C60 UNL 1 3.961 0.678 -1.429 1.00 0.00 C HETATM 86 C61 UNL 1 5.222 -1.292 -2.181 1.00 0.00 C HETATM 87 O26 UNL 1 4.599 -1.099 -3.416 1.00 0.00 O HETATM 88 C62 UNL 1 6.579 -0.611 -2.302 1.00 0.00 C HETATM 89 O27 UNL 1 6.545 0.560 -3.039 1.00 0.00 O HETATM 90 H1 UNL 1 13.067 3.047 0.215 1.00 0.00 H HETATM 91 H2 UNL 1 13.450 2.304 1.878 1.00 0.00 H HETATM 92 H3 UNL 1 14.777 2.720 0.789 1.00 0.00 H HETATM 93 H4 UNL 1 14.585 0.545 -0.089 1.00 0.00 H HETATM 94 H5 UNL 1 11.878 -1.721 0.013 1.00 0.00 H HETATM 95 H6 UNL 1 13.593 -1.438 -0.351 1.00 0.00 H HETATM 96 H7 UNL 1 12.432 -1.021 -1.616 1.00 0.00 H HETATM 97 H8 UNL 1 8.938 1.606 1.126 1.00 0.00 H HETATM 98 H9 UNL 1 8.721 0.948 -1.403 1.00 0.00 H HETATM 99 H10 UNL 1 7.561 4.968 -3.019 1.00 0.00 H HETATM 100 H11 UNL 1 5.977 5.683 -2.630 1.00 0.00 H HETATM 101 H12 UNL 1 7.373 6.200 -1.657 1.00 0.00 H HETATM 102 H13 UNL 1 5.081 5.456 -0.437 1.00 0.00 H HETATM 103 H14 UNL 1 5.442 3.961 1.619 1.00 0.00 H HETATM 104 H15 UNL 1 5.381 2.529 0.466 1.00 0.00 H HETATM 105 H16 UNL 1 3.976 3.587 0.700 1.00 0.00 H HETATM 106 H17 UNL 1 9.165 -1.274 -2.029 1.00 0.00 H HETATM 107 H18 UNL 1 9.083 -1.707 -0.311 1.00 0.00 H HETATM 108 H19 UNL 1 8.567 -3.449 -1.979 1.00 0.00 H HETATM 109 H20 UNL 1 6.450 -2.296 -0.315 1.00 0.00 H HETATM 110 H21 UNL 1 6.634 -1.659 2.168 1.00 0.00 H HETATM 111 H22 UNL 1 7.963 -2.323 1.261 1.00 0.00 H HETATM 112 H23 UNL 1 9.211 -1.965 2.684 1.00 0.00 H HETATM 113 H24 UNL 1 9.745 -0.340 3.363 1.00 0.00 H HETATM 114 H25 UNL 1 10.375 -0.946 1.826 1.00 0.00 H HETATM 115 H26 UNL 1 8.358 1.022 3.389 1.00 0.00 H HETATM 116 H27 UNL 1 6.964 1.326 2.327 1.00 0.00 H HETATM 117 H28 UNL 1 6.999 -0.143 3.435 1.00 0.00 H HETATM 118 H29 UNL 1 4.934 -0.687 2.207 1.00 0.00 H HETATM 119 H30 UNL 1 2.898 0.834 1.535 1.00 0.00 H HETATM 120 H31 UNL 1 2.567 -0.744 2.211 1.00 0.00 H HETATM 121 H32 UNL 1 2.073 0.271 -0.545 1.00 0.00 H HETATM 122 H33 UNL 1 0.292 -3.200 0.844 1.00 0.00 H HETATM 123 H34 UNL 1 1.505 -2.455 1.895 1.00 0.00 H HETATM 124 H35 UNL 1 -0.146 -1.942 2.021 1.00 0.00 H HETATM 125 H36 UNL 1 0.672 0.816 1.164 1.00 0.00 H HETATM 126 H37 UNL 1 -0.713 -0.237 1.478 1.00 0.00 H HETATM 127 H38 UNL 1 -0.146 1.289 -1.119 1.00 0.00 H HETATM 128 H39 UNL 1 -1.345 1.512 0.141 1.00 0.00 H HETATM 129 H40 UNL 1 -2.071 0.244 -1.997 1.00 0.00 H HETATM 130 H41 UNL 1 -3.769 0.089 -2.057 1.00 0.00 H HETATM 131 H42 UNL 1 -3.914 1.839 -2.926 1.00 0.00 H HETATM 132 H43 UNL 1 -4.388 4.620 -0.723 1.00 0.00 H HETATM 133 H44 UNL 1 -6.685 1.559 -3.118 1.00 0.00 H HETATM 134 H45 UNL 1 -6.206 -0.379 -3.902 1.00 0.00 H HETATM 135 H46 UNL 1 -7.154 -0.495 -1.839 1.00 0.00 H HETATM 136 H47 UNL 1 -8.731 0.101 -1.199 1.00 0.00 H HETATM 137 H48 UNL 1 -10.867 2.815 -0.822 1.00 0.00 H HETATM 138 H49 UNL 1 -10.950 2.060 -2.438 1.00 0.00 H HETATM 139 H50 UNL 1 -10.709 -0.156 -1.570 1.00 0.00 H HETATM 140 H51 UNL 1 -12.722 0.296 -0.010 1.00 0.00 H HETATM 141 H52 UNL 1 -10.151 -0.661 0.596 1.00 0.00 H HETATM 142 H53 UNL 1 -11.528 -0.027 2.090 1.00 0.00 H HETATM 143 H54 UNL 1 -9.548 2.302 0.672 1.00 0.00 H HETATM 144 H55 UNL 1 -8.792 2.949 2.029 1.00 0.00 H HETATM 145 H56 UNL 1 -5.749 4.095 2.936 1.00 0.00 H HETATM 146 H57 UNL 1 -6.969 4.286 1.623 1.00 0.00 H HETATM 147 H58 UNL 1 -7.294 5.092 4.243 1.00 0.00 H HETATM 148 H59 UNL 1 -9.013 5.934 3.392 1.00 0.00 H HETATM 149 H60 UNL 1 -9.410 3.738 4.849 1.00 0.00 H HETATM 150 H61 UNL 1 -7.841 4.007 6.234 1.00 0.00 H HETATM 151 H62 UNL 1 -7.933 1.222 4.433 1.00 0.00 H HETATM 152 H63 UNL 1 -10.414 2.165 4.673 1.00 0.00 H HETATM 153 H64 UNL 1 -5.524 0.042 0.468 1.00 0.00 H HETATM 154 H65 UNL 1 -5.512 -1.179 1.505 1.00 0.00 H HETATM 155 H66 UNL 1 -4.624 -5.001 1.995 1.00 0.00 H HETATM 156 H67 UNL 1 -5.498 -6.076 -0.014 1.00 0.00 H HETATM 157 H68 UNL 1 -5.640 -4.531 -0.873 1.00 0.00 H HETATM 158 H69 UNL 1 -3.640 -5.953 -1.043 1.00 0.00 H HETATM 159 H70 UNL 1 -6.744 -4.271 2.841 1.00 0.00 H HETATM 160 H71 UNL 1 -7.919 -6.124 1.507 1.00 0.00 H HETATM 161 H72 UNL 1 -8.651 -3.806 1.479 1.00 0.00 H HETATM 162 H73 UNL 1 -8.048 -3.576 -0.946 1.00 0.00 H HETATM 163 H74 UNL 1 -7.776 -1.802 0.315 1.00 0.00 H HETATM 164 H75 UNL 1 -6.784 -1.963 2.912 1.00 0.00 H HETATM 165 H76 UNL 1 -1.331 -3.000 -2.898 1.00 0.00 H HETATM 166 H77 UNL 1 -2.531 -1.720 -2.964 1.00 0.00 H HETATM 167 H78 UNL 1 -0.856 -1.306 -3.392 1.00 0.00 H HETATM 168 H79 UNL 1 -1.463 -3.607 -0.747 1.00 0.00 H HETATM 169 H80 UNL 1 -1.977 -2.467 0.624 1.00 0.00 H HETATM 170 H81 UNL 1 -2.935 -2.637 -0.828 1.00 0.00 H HETATM 171 H82 UNL 1 0.515 -0.494 -1.725 1.00 0.00 H HETATM 172 H83 UNL 1 0.630 -2.594 -2.931 1.00 0.00 H HETATM 173 H84 UNL 1 1.029 -3.492 -1.462 1.00 0.00 H HETATM 174 H85 UNL 1 3.077 -2.713 -2.597 1.00 0.00 H HETATM 175 H86 UNL 1 2.341 -1.106 -2.828 1.00 0.00 H HETATM 176 H87 UNL 1 2.641 -3.559 -0.336 1.00 0.00 H HETATM 177 H88 UNL 1 3.621 -2.808 0.933 1.00 0.00 H HETATM 178 H89 UNL 1 4.329 -3.350 -0.676 1.00 0.00 H HETATM 179 H90 UNL 1 3.125 0.721 -2.198 1.00 0.00 H HETATM 180 H91 UNL 1 4.750 1.293 -1.956 1.00 0.00 H HETATM 181 H92 UNL 1 3.719 1.301 -0.554 1.00 0.00 H HETATM 182 H93 UNL 1 5.408 -2.371 -2.097 1.00 0.00 H HETATM 183 H94 UNL 1 4.500 -0.140 -3.640 1.00 0.00 H HETATM 184 H95 UNL 1 7.079 -1.317 -3.066 1.00 0.00 H HETATM 185 H96 UNL 1 7.039 0.581 -3.866 1.00 0.00 H CONECT 1 2 90 91 92 CONECT 2 3 3 93 CONECT 3 4 5 CONECT 4 94 95 96 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 22 97 CONECT 9 10 17 98 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 15 15 CONECT 14 99 100 101 CONECT 15 16 102 CONECT 16 103 104 105 CONECT 17 18 20 88 CONECT 18 19 106 107 CONECT 19 108 CONECT 20 21 25 109 CONECT 21 22 110 111 CONECT 22 23 24 CONECT 23 112 113 114 CONECT 24 115 116 117 CONECT 25 26 26 84 CONECT 26 27 118 CONECT 27 28 119 120 CONECT 28 29 82 121 CONECT 29 30 31 79 CONECT 30 122 123 124 CONECT 31 32 125 126 CONECT 32 33 127 128 CONECT 33 34 76 129 CONECT 34 35 CONECT 35 36 63 130 CONECT 36 37 CONECT 37 38 41 131 CONECT 38 39 39 40 CONECT 40 132 CONECT 41 42 43 133 CONECT 42 134 CONECT 43 44 63 135 CONECT 44 45 CONECT 45 46 52 136 CONECT 46 47 CONECT 47 48 137 138 CONECT 48 49 50 139 CONECT 49 140 CONECT 50 51 52 141 CONECT 51 142 CONECT 52 53 143 CONECT 53 54 CONECT 54 55 61 144 CONECT 55 56 CONECT 56 57 145 146 CONECT 57 58 59 147 CONECT 58 148 CONECT 59 60 61 149 CONECT 60 150 CONECT 61 62 151 CONECT 62 152 CONECT 63 64 153 CONECT 64 65 CONECT 65 66 74 154 CONECT 66 67 CONECT 67 68 70 155 CONECT 68 69 156 157 CONECT 69 158 CONECT 70 71 72 159 CONECT 71 160 CONECT 72 73 74 161 CONECT 73 162 CONECT 74 75 163 CONECT 75 164 CONECT 76 77 78 79 CONECT 77 165 166 167 CONECT 78 168 169 170 CONECT 79 80 171 CONECT 80 81 172 173 CONECT 81 82 174 175 CONECT 82 83 84 CONECT 83 176 177 178 CONECT 84 85 86 CONECT 85 179 180 181 CONECT 86 87 88 182 CONECT 87 183 CONECT 88 89 184 CONECT 89 185 END SMILES for HMDB0302060 (Floratheasaponin B)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI for HMDB0302060 (Floratheasaponin B)InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12-,26-13-/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1 3D Structure for HMDB0302060 (Floratheasaponin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H96O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1273.4094 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1272.613897866 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12-,26-13-/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PGWPRNGBVSFHFT-ZEIXNUPXSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB001808 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10182128 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21574286 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
