Human Metabolome Database: Showing structure for HMDB0002203 (3-Hydroxycapric acid)

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5312799
  -OEChem-10241910263D

33 32  0     1  0  0  0  0  0999 V2000
   -2.0560   -1.2383   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    0.9431   -0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -1.0970    0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -0.2678    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.5060   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    0.6176   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.3862    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.1281    0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4150    0.3442   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.4766    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.7901   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    0.3138    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.0791    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -0.6438    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -1.1399   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    1.3655    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.9006   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    1.5040    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.9634   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.7932    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -1.2425   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -0.5190    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    0.7131   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    1.2323    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298   -0.8704    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -1.3420   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    1.1507   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    1.6448    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    1.1643    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.6955   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303   -0.3220    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -1.7864   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005    0.5086    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312799

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
197
101
93
103
142
177
5
76
40
22
70
17
82
203
36
64
47
151
199
123
2
32
205
124
68
20
170
18
209
192
60
46
200
165
75
207
11
37
4
206
204
147
104
102
90
113
143
171
159
160
106
59
148
52
149
201
85
96
34
185
110
140
69
95
115
131
162
26
21
89
53
155
63
164
175
146
202
74
48
15
178
67
55
49
182
172
136
81
3
14
7
107
112
153
98
191
16
88
87
38
145
8
62
169
144
208
83
166
42
10
184
196
190
9
99
43
128
56
121
33
19
111
73
71
109
168
13
58
117
173
118
94
35
54
154
134
198
181
91
141
41
30
120
132
158
122
156
114
188
79
193
44
129
86
161
119
61
157
6
163
100
12
57
39
167
51
194
29
92
187
27
125
78
183
50
28
138
176
66
127
126
23
116
31
180
24
108
137
152
72
195
139
45
65
80
186
174
25
84
77
133
130
150
135
97
105
189
179

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.06
13 0.66
2 -0.65
3 -0.57
32 0.4
33 0.5
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
3 4 5 6 hydrophobe
3 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051111F00000001

> <PUBCHEM_MMFF94_ENERGY>
4.9014

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.666

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18335422374167609964
12091667 2 17917991680954951781
12815109 37 18202845448492451600
13533116 47 15123236482014453942
14123238 8 18113054935079504648
1420 363 18342462543157614730
14251718 22 18333169475074295178
14251731 8 18201718461510529159
14251764 46 18410854364911501326
15242439 84 17275101743510956994
17834072 33 18335704979000326884
17834076 25 15482671277765942548
20279233 1 16630252471534307614
20645477 56 18131628984728014836
20645477 70 17916309351372502118
20767249 213 17847059991124192904
23402539 116 18131626790379658333
23521765 1 18341894087082493696
42788 4 18408323289698326880
4463277 17 18408041814700790060
8209 1 18409448081377026092

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
16.04
0.97
0.65
12.66
0.09
0.01
-0.72
-0.8
-0.71
0.04
-0.03
0.04
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.905

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for HMDB0002203 (3-Hydroxycapric acid)

Structure for HMDB0002203 (3-Hydroxycapric acid)