Showing metabocard for 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] (HMDB0039289)
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| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:41:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039289 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] 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 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide]. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])
Mrv0541 02241217382D
98108 0 0 0 0 999 V2000
3.5251 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5251 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2400 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 2.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5251 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])HMDB0039289
RDKit 3D
29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4...
204214 0 0 0 0 0 0 0 0999 V2000
-13.2108 -2.5345 1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5522 1.3037 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
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79 91 1 0
91 92 1 0
4 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
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97 98 1 0
97 2 1 0
91 6 1 0
77 13 1 0
89 81 1 0
67 16 1 0
26 19 1 0
65 29 1 0
65 24 1 0
61 30 1 0
46 37 1 0
57 48 1 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 0
4103 1 0
6104 1 0
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8107 1 0
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11109 1 0
13110 1 0
14111 1 0
16112 1 0
17113 1 0
17114 1 0
18115 1 0
18116 1 0
20117 1 0
20118 1 0
20119 1 0
21120 1 0
22121 1 0
22122 1 0
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25125 1 0
25126 1 0
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26128 1 0
27129 1 0
27130 1 0
28131 1 0
30132 1 0
31133 1 0
31134 1 0
33135 1 0
33136 1 0
33137 1 0
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39139 1 0
40140 1 0
40141 1 0
41142 1 0
42143 1 0
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50149 1 0
51150 1 0
51151 1 0
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53153 1 0
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60162 1 0
62163 1 0
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66170 1 0
66171 1 0
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68173 1 0
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97203 1 0
98204 1 0
M END
3D SDF for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])
Mrv0541 02241217382D
98108 0 0 0 0 999 V2000
3.5251 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5251 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2400 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 2.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5251 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 -1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3836 2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3836 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3836 0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3267 3.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4212 4.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 4.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 4.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 3.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 3.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7015 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 2.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2400 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2400 -0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 -1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9955 -5.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -4.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 -2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 -1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 -2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 5.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 6.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9248 6.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 7.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 6.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 5.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 5.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 4.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4527 4.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 4.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 5.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 3.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 3.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 -0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 1.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 1.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1901 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 -1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 -2.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6984 -6.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9375 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 30 1 0 0 0 0
1 98 1 0 0 0 0
2 3 1 0 0 0 0
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91 92 1 0 0 0 0
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92 95 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039289
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85)
> <INCHI_KEY>
IGTFYSDYGNVEHK-UHFFFAOYSA-N
> <FORMULA>
C66H106O32
> <MOLECULAR_WEIGHT>
1411.5286
> <EXACT_MASS>
1410.666721296
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
145.23218315398316
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.47
> <JCHEM_LOGP>
-2.1133184170000026
> <ALOGPS_LOGS>
-2.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.808354807316276
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.36464581314294
> <JCHEM_PKA_STRONGEST_BASIC>
-3.692379377293129
> <JCHEM_POLAR_SURFACE_AREA>
509.0400000000002
> <JCHEM_REFRACTIVITY>
324.90219999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.30e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])HMDB0039289
RDKit 3D
29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4...
204214 0 0 0 0 0 0 0 0999 V2000
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31133 1 0
31134 1 0
33135 1 0
33136 1 0
33137 1 0
37138 1 0
39139 1 0
40140 1 0
40141 1 0
41142 1 0
42143 1 0
43144 1 0
44145 1 0
45146 1 0
46147 1 0
48148 1 0
50149 1 0
51150 1 0
51151 1 0
52152 1 0
53153 1 0
54154 1 0
55155 1 0
56156 1 0
57157 1 0
58158 1 0
59159 1 0
59160 1 0
60161 1 0
60162 1 0
62163 1 0
62164 1 0
62165 1 0
63166 1 0
63167 1 0
64168 1 0
64169 1 0
66170 1 0
66171 1 0
66172 1 0
68173 1 0
68174 1 0
68175 1 0
69176 1 0
69177 1 0
69178 1 0
71179 1 0
74180 1 0
75181 1 0
76182 1 0
77183 1 0
78184 1 0
79185 1 0
81186 1 0
83187 1 0
84188 1 0
84189 1 0
84190 1 0
85191 1 0
86192 1 0
87193 1 0
88194 1 0
89195 1 0
90196 1 0
91197 1 0
92198 1 0
93199 1 0
94200 1 0
95201 1 0
96202 1 0
97203 1 0
98204 1 0
M END
PDB for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])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 6.580 -0.543 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.248 0.227 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.248 1.767 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.580 2.537 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.915 1.767 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.247 2.537 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.247 4.077 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.581 4.847 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.572 6.027 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.580 -2.083 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.248 -2.853 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.914 -2.083 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.914 -0.543 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.914 0.997 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.916 4.077 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.916 2.537 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.581 1.767 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.916 0.997 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 8.077 5.760 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 9.591 6.027 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 10.120 7.475 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 9.129 8.655 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.612 8.386 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 7.086 6.941 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.569 6.671 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.043 5.227 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 6.031 4.046 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 10.581 0.227 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.247 -0.543 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.915 0.227 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.915 -1.313 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.579 0.227 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.247 -0.543 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.247 -2.083 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.087 -2.853 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.419 -2.083 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.754 -2.853 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.754 -4.392 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.191 -5.221 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.088 -6.702 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.207 -7.385 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.858 -9.356 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.411 -9.885 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 0.767 -8.894 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 1.591 -4.031 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.579 -2.853 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 3.570 -4.031 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 9.655 10.100 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 8.667 11.281 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.193 12.728 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 8.202 13.906 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.159 12.192 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 7.150 11.014 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 6.621 9.566 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 5.107 9.300 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 4.578 7.852 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.062 7.585 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.074 8.763 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 2.600 10.210 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 1.019 5.871 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 2.536 6.138 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 3.526 4.957 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 3.000 3.512 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -1.419 -0.543 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.754 0.227 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.754 1.767 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.419 2.537 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -4.088 2.537 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -5.420 0.227 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.088 -0.543 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.088 -2.083 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.420 -2.853 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -5.420 -4.392 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.755 -5.162 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -8.089 -4.392 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -9.422 -5.162 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -5.420 -9.012 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -5.420 -7.472 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.755 -6.702 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.487 -7.703 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -8.757 -9.217 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -10.202 -9.746 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -11.382 -8.755 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -3.039 -10.347 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.772 -11.863 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.950 -12.854 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.057 -13.906 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.324 -12.389 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.144 -11.401 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 1.304 -11.927 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -7.576 -10.208 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 -7.843 -11.725 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -6.665 -12.715 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -9.558 -13.768 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -9.291 -12.251 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -10.471 -11.260 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 -11.916 -11.789 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 7.350 -1.877 0.000 0.00 0.00 C+0 CONECT 1 2 10 30 98 CONECT 2 1 3 13 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 30 CONECT 6 5 7 17 CONECT 7 6 8 CONECT 8 7 9 15 20 CONECT 9 8 CONECT 10 1 11 CONECT 11 10 12 CONECT 12 11 13 46 CONECT 13 2 12 14 32 CONECT 14 13 CONECT 15 8 16 CONECT 16 15 17 CONECT 17 6 16 18 28 CONECT 18 17 CONECT 19 20 CONECT 20 8 19 21 CONECT 21 20 22 CONECT 22 21 23 48 CONECT 23 22 24 54 CONECT 24 23 25 CONECT 25 24 26 56 CONECT 26 25 27 62 CONECT 27 26 CONECT 28 17 29 CONECT 29 28 30 CONECT 30 1 5 29 31 CONECT 31 30 CONECT 32 13 33 CONECT 33 32 34 CONECT 34 33 35 46 CONECT 35 34 36 CONECT 36 35 37 64 CONECT 37 36 38 71 CONECT 38 37 39 CONECT 39 38 40 73 CONECT 40 39 41 78 CONECT 41 40 42 CONECT 42 41 43 84 CONECT 43 42 44 89 CONECT 44 43 CONECT 45 46 CONECT 46 12 34 45 47 CONECT 47 46 CONECT 48 22 49 CONECT 49 48 50 53 CONECT 50 49 51 CONECT 51 50 CONECT 52 53 CONECT 53 49 52 54 CONECT 54 23 53 55 CONECT 55 54 CONECT 56 25 57 CONECT 57 56 58 61 CONECT 58 57 59 CONECT 59 58 CONECT 60 61 CONECT 61 57 60 62 CONECT 62 26 61 63 CONECT 63 62 CONECT 64 36 65 CONECT 65 64 66 70 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 70 CONECT 70 65 69 71 CONECT 71 37 70 72 CONECT 72 71 CONECT 73 39 74 CONECT 74 73 75 79 CONECT 75 74 76 CONECT 76 75 CONECT 77 78 CONECT 78 40 77 79 CONECT 79 74 78 80 CONECT 80 79 81 CONECT 81 80 82 91 CONECT 82 81 83 96 CONECT 83 82 CONECT 84 42 85 CONECT 85 84 86 88 CONECT 86 85 CONECT 87 88 CONECT 88 85 87 89 CONECT 89 43 88 90 CONECT 90 89 CONECT 91 81 92 CONECT 92 91 93 95 CONECT 93 92 CONECT 94 95 CONECT 95 92 94 96 CONECT 96 82 95 97 CONECT 97 96 CONECT 98 1 MASTER 0 0 0 0 0 0 0 0 98 0 216 0 END 3D PDB for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])COMPND HMDB0039289 HETATM 1 C1 UNL 1 -13.211 -2.535 1.665 1.00 0.00 C HETATM 2 C2 UNL 1 -12.252 -3.719 1.846 1.00 0.00 C HETATM 3 O1 UNL 1 -11.210 -3.561 0.968 1.00 0.00 O HETATM 4 C3 UNL 1 -10.040 -3.104 1.614 1.00 0.00 C HETATM 5 O2 UNL 1 -9.087 -2.843 0.671 1.00 0.00 O HETATM 6 C4 UNL 1 -8.643 -1.549 0.633 1.00 0.00 C HETATM 7 C5 UNL 1 -7.207 -1.343 0.924 1.00 0.00 C HETATM 8 C6 UNL 1 -6.939 -0.879 2.367 1.00 0.00 C HETATM 9 O3 UNL 1 -7.628 -1.621 3.297 1.00 0.00 O HETATM 10 O4 UNL 1 -6.501 -0.563 0.030 1.00 0.00 O HETATM 11 C7 UNL 1 -7.059 0.575 -0.422 1.00 0.00 C HETATM 12 O5 UNL 1 -6.469 0.892 -1.643 1.00 0.00 O HETATM 13 C8 UNL 1 -5.944 2.146 -1.711 1.00 0.00 C HETATM 14 C9 UNL 1 -4.533 2.324 -2.108 1.00 0.00 C HETATM 15 O6 UNL 1 -3.546 1.675 -1.384 1.00 0.00 O HETATM 16 C10 UNL 1 -2.590 1.081 -2.217 1.00 0.00 C HETATM 17 C11 UNL 1 -1.382 2.060 -2.252 1.00 0.00 C HETATM 18 C12 UNL 1 -0.263 1.544 -1.425 1.00 0.00 C HETATM 19 C13 UNL 1 0.338 0.266 -2.072 1.00 0.00 C HETATM 20 C14 UNL 1 0.996 0.842 -3.326 1.00 0.00 C HETATM 21 C15 UNL 1 -0.798 -0.567 -2.464 1.00 0.00 C HETATM 22 C16 UNL 1 -0.430 -1.993 -2.599 1.00 0.00 C HETATM 23 C17 UNL 1 0.585 -2.575 -1.718 1.00 0.00 C HETATM 24 C18 UNL 1 1.633 -1.718 -1.102 1.00 0.00 C HETATM 25 C19 UNL 1 1.607 -2.089 0.407 1.00 0.00 C HETATM 26 C20 UNL 1 1.375 -0.257 -1.141 1.00 0.00 C HETATM 27 C21 UNL 1 2.589 0.615 -1.264 1.00 0.00 C HETATM 28 C22 UNL 1 3.791 0.018 -0.709 1.00 0.00 C HETATM 29 C23 UNL 1 4.051 -1.288 -0.788 1.00 0.00 C HETATM 30 C24 UNL 1 5.311 -1.740 -0.186 1.00 0.00 C HETATM 31 C25 UNL 1 5.714 -0.964 1.035 1.00 0.00 C HETATM 32 C26 UNL 1 6.926 -1.531 1.723 1.00 0.00 C HETATM 33 C27 UNL 1 6.561 -1.673 3.217 1.00 0.00 C HETATM 34 C28 UNL 1 8.033 -0.489 1.746 1.00 0.00 C HETATM 35 O7 UNL 1 7.859 0.673 1.318 1.00 0.00 O HETATM 36 O8 UNL 1 9.234 -0.875 2.259 1.00 0.00 O HETATM 37 C29 UNL 1 10.362 0.019 2.358 1.00 0.00 C HETATM 38 O9 UNL 1 10.702 0.022 3.677 1.00 0.00 O HETATM 39 C30 UNL 1 12.003 0.285 3.999 1.00 0.00 C HETATM 40 C31 UNL 1 12.275 1.780 4.097 1.00 0.00 C HETATM 41 O10 UNL 1 13.595 2.047 4.414 1.00 0.00 O HETATM 42 C32 UNL 1 13.040 -0.453 3.225 1.00 0.00 C HETATM 43 O11 UNL 1 13.849 0.350 2.424 1.00 0.00 O HETATM 44 C33 UNL 1 12.322 -1.419 2.271 1.00 0.00 C HETATM 45 O12 UNL 1 13.265 -2.085 1.478 1.00 0.00 O HETATM 46 C34 UNL 1 11.422 -0.543 1.424 1.00 0.00 C HETATM 47 O13 UNL 1 12.275 0.478 0.941 1.00 0.00 O HETATM 48 C35 UNL 1 12.302 0.511 -0.457 1.00 0.00 C HETATM 49 O14 UNL 1 13.536 0.256 -0.969 1.00 0.00 O HETATM 50 C36 UNL 1 14.140 1.199 -1.736 1.00 0.00 C HETATM 51 C37 UNL 1 15.534 0.790 -2.183 1.00 0.00 C HETATM 52 O15 UNL 1 16.363 0.552 -1.066 1.00 0.00 O HETATM 53 C38 UNL 1 14.174 2.578 -1.110 1.00 0.00 C HETATM 54 O16 UNL 1 14.618 3.550 -1.983 1.00 0.00 O HETATM 55 C39 UNL 1 12.799 2.946 -0.578 1.00 0.00 C HETATM 56 O17 UNL 1 12.795 3.196 0.770 1.00 0.00 O HETATM 57 C40 UNL 1 11.802 1.852 -0.919 1.00 0.00 C HETATM 58 O18 UNL 1 10.580 2.202 -0.400 1.00 0.00 O HETATM 59 C41 UNL 1 7.447 -2.829 1.279 1.00 0.00 C HETATM 60 C42 UNL 1 6.828 -3.554 0.141 1.00 0.00 C HETATM 61 C43 UNL 1 5.340 -3.213 0.077 1.00 0.00 C HETATM 62 C44 UNL 1 4.753 -3.652 1.378 1.00 0.00 C HETATM 63 C45 UNL 1 4.751 -3.904 -1.105 1.00 0.00 C HETATM 64 C46 UNL 1 3.260 -3.606 -1.233 1.00 0.00 C HETATM 65 C47 UNL 1 3.046 -2.113 -1.505 1.00 0.00 C HETATM 66 C48 UNL 1 3.300 -1.985 -2.986 1.00 0.00 C HETATM 67 C49 UNL 1 -2.148 -0.286 -1.842 1.00 0.00 C HETATM 68 C50 UNL 1 -3.102 -1.266 -2.564 1.00 0.00 C HETATM 69 C51 UNL 1 -2.260 -0.599 -0.392 1.00 0.00 C HETATM 70 O19 UNL 1 -4.299 3.748 -1.912 1.00 0.00 O HETATM 71 C52 UNL 1 -4.956 4.489 -2.839 1.00 0.00 C HETATM 72 C53 UNL 1 -4.349 4.400 -4.181 1.00 0.00 C HETATM 73 O20 UNL 1 -3.306 3.720 -4.339 1.00 0.00 O HETATM 74 O21 UNL 1 -4.876 5.035 -5.286 1.00 0.00 O HETATM 75 C54 UNL 1 -6.447 4.267 -2.904 1.00 0.00 C HETATM 76 O22 UNL 1 -7.130 5.007 -1.937 1.00 0.00 O HETATM 77 C55 UNL 1 -6.737 2.821 -2.860 1.00 0.00 C HETATM 78 O23 UNL 1 -6.188 2.238 -4.027 1.00 0.00 O HETATM 79 C56 UNL 1 -8.575 0.585 -0.509 1.00 0.00 C HETATM 80 O24 UNL 1 -9.137 1.090 0.670 1.00 0.00 O HETATM 81 C57 UNL 1 -9.991 2.153 0.447 1.00 0.00 C HETATM 82 O25 UNL 1 -11.288 1.863 0.865 1.00 0.00 O HETATM 83 C58 UNL 1 -12.193 2.798 0.407 1.00 0.00 C HETATM 84 C59 UNL 1 -12.298 2.866 -1.090 1.00 0.00 C HETATM 85 C60 UNL 1 -11.904 4.188 0.927 1.00 0.00 C HETATM 86 O26 UNL 1 -12.362 4.344 2.243 1.00 0.00 O HETATM 87 C61 UNL 1 -10.437 4.540 0.824 1.00 0.00 C HETATM 88 O27 UNL 1 -10.136 5.104 -0.402 1.00 0.00 O HETATM 89 C62 UNL 1 -9.543 3.398 1.190 1.00 0.00 C HETATM 90 O28 UNL 1 -8.235 3.740 0.861 1.00 0.00 O HETATM 91 C63 UNL 1 -9.020 -0.851 -0.665 1.00 0.00 C HETATM 92 O29 UNL 1 -10.407 -0.826 -0.850 1.00 0.00 O HETATM 93 C64 UNL 1 -9.596 -4.262 2.470 1.00 0.00 C HETATM 94 O30 UNL 1 -9.428 -5.423 1.668 1.00 0.00 O HETATM 95 C65 UNL 1 -10.664 -4.645 3.477 1.00 0.00 C HETATM 96 O31 UNL 1 -10.218 -4.415 4.785 1.00 0.00 O HETATM 97 C66 UNL 1 -11.901 -3.840 3.285 1.00 0.00 C HETATM 98 O32 UNL 1 -11.874 -2.614 3.949 1.00 0.00 O HETATM 99 H1 UNL 1 -14.181 -2.824 2.125 1.00 0.00 H HETATM 100 H2 UNL 1 -12.820 -1.643 2.198 1.00 0.00 H HETATM 101 H3 UNL 1 -13.351 -2.350 0.599 1.00 0.00 H HETATM 102 H4 UNL 1 -12.843 -4.605 1.503 1.00 0.00 H HETATM 103 H5 UNL 1 -10.288 -2.250 2.275 1.00 0.00 H HETATM 104 H6 UNL 1 -9.219 -0.995 1.435 1.00 0.00 H HETATM 105 H7 UNL 1 -6.719 -2.361 0.878 1.00 0.00 H HETATM 106 H8 UNL 1 -7.079 0.219 2.473 1.00 0.00 H HETATM 107 H9 UNL 1 -5.840 -1.039 2.600 1.00 0.00 H HETATM 108 H10 UNL 1 -8.485 -1.250 3.594 1.00 0.00 H HETATM 109 H11 UNL 1 -6.826 1.437 0.245 1.00 0.00 H HETATM 110 H12 UNL 1 -6.082 2.738 -0.773 1.00 0.00 H HETATM 111 H13 UNL 1 -4.404 2.121 -3.181 1.00 0.00 H HETATM 112 H14 UNL 1 -2.915 1.107 -3.275 1.00 0.00 H HETATM 113 H15 UNL 1 -1.046 2.276 -3.263 1.00 0.00 H HETATM 114 H16 UNL 1 -1.728 2.991 -1.809 1.00 0.00 H HETATM 115 H17 UNL 1 -0.514 1.365 -0.366 1.00 0.00 H HETATM 116 H18 UNL 1 0.533 2.317 -1.443 1.00 0.00 H HETATM 117 H19 UNL 1 1.291 1.901 -3.214 1.00 0.00 H HETATM 118 H20 UNL 1 0.140 0.907 -4.081 1.00 0.00 H HETATM 119 H21 UNL 1 1.703 0.183 -3.811 1.00 0.00 H HETATM 120 H22 UNL 1 -1.044 -0.252 -3.550 1.00 0.00 H HETATM 121 H23 UNL 1 -0.223 -2.255 -3.692 1.00 0.00 H HETATM 122 H24 UNL 1 -1.401 -2.575 -2.457 1.00 0.00 H HETATM 123 H25 UNL 1 1.121 -3.374 -2.335 1.00 0.00 H HETATM 124 H26 UNL 1 0.055 -3.236 -0.960 1.00 0.00 H HETATM 125 H27 UNL 1 1.260 -3.088 0.605 1.00 0.00 H HETATM 126 H28 UNL 1 0.828 -1.417 0.898 1.00 0.00 H HETATM 127 H29 UNL 1 2.533 -1.819 0.893 1.00 0.00 H HETATM 128 H30 UNL 1 0.977 0.047 -0.110 1.00 0.00 H HETATM 129 H31 UNL 1 2.388 1.611 -0.746 1.00 0.00 H HETATM 130 H32 UNL 1 2.793 0.937 -2.311 1.00 0.00 H HETATM 131 H33 UNL 1 4.505 0.686 -0.212 1.00 0.00 H HETATM 132 H34 UNL 1 6.166 -1.577 -0.945 1.00 0.00 H HETATM 133 H35 UNL 1 4.893 -0.875 1.747 1.00 0.00 H HETATM 134 H36 UNL 1 6.060 0.043 0.641 1.00 0.00 H HETATM 135 H37 UNL 1 7.305 -1.114 3.810 1.00 0.00 H HETATM 136 H38 UNL 1 6.642 -2.731 3.553 1.00 0.00 H HETATM 137 H39 UNL 1 5.557 -1.258 3.417 1.00 0.00 H HETATM 138 H40 UNL 1 9.999 1.003 1.992 1.00 0.00 H HETATM 139 H41 UNL 1 12.123 -0.072 5.072 1.00 0.00 H HETATM 140 H42 UNL 1 11.666 2.203 4.949 1.00 0.00 H HETATM 141 H43 UNL 1 11.910 2.341 3.213 1.00 0.00 H HETATM 142 H44 UNL 1 13.975 2.582 3.692 1.00 0.00 H HETATM 143 H45 UNL 1 13.700 -1.103 3.847 1.00 0.00 H HETATM 144 H46 UNL 1 14.445 -0.294 1.927 1.00 0.00 H HETATM 145 H47 UNL 1 11.723 -2.088 2.904 1.00 0.00 H HETATM 146 H48 UNL 1 12.885 -2.885 1.070 1.00 0.00 H HETATM 147 H49 UNL 1 10.953 -1.115 0.594 1.00 0.00 H HETATM 148 H50 UNL 1 11.614 -0.272 -0.872 1.00 0.00 H HETATM 149 H51 UNL 1 13.552 1.304 -2.687 1.00 0.00 H HETATM 150 H52 UNL 1 16.032 1.647 -2.718 1.00 0.00 H HETATM 151 H53 UNL 1 15.531 -0.046 -2.899 1.00 0.00 H HETATM 152 H54 UNL 1 17.181 0.116 -1.427 1.00 0.00 H HETATM 153 H55 UNL 1 14.878 2.530 -0.255 1.00 0.00 H HETATM 154 H56 UNL 1 14.349 4.429 -1.569 1.00 0.00 H HETATM 155 H57 UNL 1 12.470 3.861 -1.109 1.00 0.00 H HETATM 156 H58 UNL 1 13.669 3.600 1.018 1.00 0.00 H HETATM 157 H59 UNL 1 11.690 1.825 -2.030 1.00 0.00 H HETATM 158 H60 UNL 1 10.375 3.123 -0.709 1.00 0.00 H HETATM 159 H61 UNL 1 7.617 -3.534 2.162 1.00 0.00 H HETATM 160 H62 UNL 1 8.534 -2.648 0.957 1.00 0.00 H HETATM 161 H63 UNL 1 6.949 -4.649 0.315 1.00 0.00 H HETATM 162 H64 UNL 1 7.283 -3.241 -0.809 1.00 0.00 H HETATM 163 H65 UNL 1 4.312 -2.825 1.917 1.00 0.00 H HETATM 164 H66 UNL 1 3.917 -4.400 1.230 1.00 0.00 H HETATM 165 H67 UNL 1 5.539 -4.126 2.005 1.00 0.00 H HETATM 166 H68 UNL 1 5.287 -3.560 -2.003 1.00 0.00 H HETATM 167 H69 UNL 1 4.850 -5.001 -1.066 1.00 0.00 H HETATM 168 H70 UNL 1 2.772 -3.969 -0.342 1.00 0.00 H HETATM 169 H71 UNL 1 2.945 -4.234 -2.101 1.00 0.00 H HETATM 170 H72 UNL 1 3.797 -1.022 -3.217 1.00 0.00 H HETATM 171 H73 UNL 1 2.411 -2.074 -3.599 1.00 0.00 H HETATM 172 H74 UNL 1 4.011 -2.773 -3.371 1.00 0.00 H HETATM 173 H75 UNL 1 -3.306 -2.144 -1.917 1.00 0.00 H HETATM 174 H76 UNL 1 -4.106 -0.793 -2.710 1.00 0.00 H HETATM 175 H77 UNL 1 -2.738 -1.509 -3.572 1.00 0.00 H HETATM 176 H78 UNL 1 -2.677 0.317 0.117 1.00 0.00 H HETATM 177 H79 UNL 1 -3.012 -1.400 -0.164 1.00 0.00 H HETATM 178 H80 UNL 1 -1.356 -0.880 0.127 1.00 0.00 H HETATM 179 H81 UNL 1 -4.820 5.575 -2.532 1.00 0.00 H HETATM 180 H82 UNL 1 -4.882 4.609 -6.221 1.00 0.00 H HETATM 181 H83 UNL 1 -6.793 4.656 -3.895 1.00 0.00 H HETATM 182 H84 UNL 1 -7.965 5.403 -2.319 1.00 0.00 H HETATM 183 H85 UNL 1 -7.784 2.539 -2.857 1.00 0.00 H HETATM 184 H86 UNL 1 -6.542 1.294 -4.075 1.00 0.00 H HETATM 185 H87 UNL 1 -8.975 1.164 -1.329 1.00 0.00 H HETATM 186 H88 UNL 1 -10.049 2.387 -0.627 1.00 0.00 H HETATM 187 H89 UNL 1 -13.203 2.504 0.787 1.00 0.00 H HETATM 188 H90 UNL 1 -13.299 3.330 -1.325 1.00 0.00 H HETATM 189 H91 UNL 1 -12.169 1.903 -1.593 1.00 0.00 H HETATM 190 H92 UNL 1 -11.558 3.601 -1.497 1.00 0.00 H HETATM 191 H93 UNL 1 -12.468 4.907 0.305 1.00 0.00 H HETATM 192 H94 UNL 1 -12.116 5.239 2.586 1.00 0.00 H HETATM 193 H95 UNL 1 -10.263 5.333 1.608 1.00 0.00 H HETATM 194 H96 UNL 1 -10.266 6.079 -0.341 1.00 0.00 H HETATM 195 H97 UNL 1 -9.636 3.244 2.303 1.00 0.00 H HETATM 196 H98 UNL 1 -7.955 4.495 1.434 1.00 0.00 H HETATM 197 H99 UNL 1 -8.483 -1.264 -1.539 1.00 0.00 H HETATM 198 HA0 UNL 1 -10.719 0.059 -1.120 1.00 0.00 H HETATM 199 HA1 UNL 1 -8.656 -4.126 2.997 1.00 0.00 H HETATM 200 HA2 UNL 1 -9.736 -6.230 2.140 1.00 0.00 H HETATM 201 HA3 UNL 1 -10.942 -5.715 3.433 1.00 0.00 H HETATM 202 HA4 UNL 1 -11.017 -4.292 5.347 1.00 0.00 H HETATM 203 HA5 UNL 1 -12.748 -4.411 3.773 1.00 0.00 H HETATM 204 HA6 UNL 1 -12.798 -2.356 4.141 1.00 0.00 H CONECT 1 2 99 100 101 CONECT 2 3 97 102 CONECT 3 4 CONECT 4 5 93 103 CONECT 5 6 CONECT 6 7 91 104 CONECT 7 8 10 105 CONECT 8 9 106 107 CONECT 9 108 CONECT 10 11 CONECT 11 12 79 109 CONECT 12 13 CONECT 13 14 77 110 CONECT 14 15 70 111 CONECT 15 16 CONECT 16 17 67 112 CONECT 17 18 113 114 CONECT 18 19 115 116 CONECT 19 20 21 26 CONECT 20 117 118 119 CONECT 21 22 67 120 CONECT 22 23 121 122 CONECT 23 24 123 124 CONECT 24 25 26 65 CONECT 25 125 126 127 CONECT 26 27 128 CONECT 27 28 129 130 CONECT 28 29 29 131 CONECT 29 30 65 CONECT 30 31 61 132 CONECT 31 32 133 134 CONECT 32 33 34 59 CONECT 33 135 136 137 CONECT 34 35 35 36 CONECT 36 37 CONECT 37 38 46 138 CONECT 38 39 CONECT 39 40 42 139 CONECT 40 41 140 141 CONECT 41 142 CONECT 42 43 44 143 CONECT 43 144 CONECT 44 45 46 145 CONECT 45 146 CONECT 46 47 147 CONECT 47 48 CONECT 48 49 57 148 CONECT 49 50 CONECT 50 51 53 149 CONECT 51 52 150 151 CONECT 52 152 CONECT 53 54 55 153 CONECT 54 154 CONECT 55 56 57 155 CONECT 56 156 CONECT 57 58 157 CONECT 58 158 CONECT 59 60 159 160 CONECT 60 61 161 162 CONECT 61 62 63 CONECT 62 163 164 165 CONECT 63 64 166 167 CONECT 64 65 168 169 CONECT 65 66 CONECT 66 170 171 172 CONECT 67 68 69 CONECT 68 173 174 175 CONECT 69 176 177 178 CONECT 70 71 CONECT 71 72 75 179 CONECT 72 73 73 74 CONECT 74 180 CONECT 75 76 77 181 CONECT 76 182 CONECT 77 78 183 CONECT 78 184 CONECT 79 80 91 185 CONECT 80 81 CONECT 81 82 89 186 CONECT 82 83 CONECT 83 84 85 187 CONECT 84 188 189 190 CONECT 85 86 87 191 CONECT 86 192 CONECT 87 88 89 193 CONECT 88 194 CONECT 89 90 195 CONECT 90 196 CONECT 91 92 197 CONECT 92 198 CONECT 93 94 95 199 CONECT 94 200 CONECT 95 96 97 201 CONECT 96 202 CONECT 97 98 203 CONECT 98 204 END SMILES for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O INCHI for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])InChI=1S/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85) Structure for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])
3D Structure for HMDB0039289 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H106O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1411.5286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1410.666721296 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 107110-04-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IGTFYSDYGNVEHK-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 |
| Show more...|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations |
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| Pathways | Not Available
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB018834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
