ContaminantDB: Showing structure for CHEM027002: (S)-9-Hydroxy-10-undecenoic acid

10465398
  -OEChem-09042104493D

34 33  0     1  0  0  0  0  0999 V2000
    5.7008    1.2487    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    0.4000   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944   -1.4860    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.8131   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.0218    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    0.0527    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    0.7455   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.9534   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -0.1588    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    0.2709    0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2879    0.5687   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947   -0.9239   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002   -0.3113    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -2.1513   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.1620   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.7079    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.9086   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.3840    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.8219   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -0.3162    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.1409   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.6034    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    1.2897   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    1.8663    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -0.5481    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -1.0300   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0244    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    1.4211    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.9396   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.7541   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    1.9667    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907   -2.9316   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -2.3947    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393   -0.1446   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10465398

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
236
287
113
2
216
184
294
6
12
28
268
515
54
136
310
257
478
240
36
14
454
445
63
273
144
18
557
238
246
38
132
15
3
71
547
243
76
219
485
354
508
277
224
27
537
84
489
17
387
360
342
88
7
462
174
4
188
131
162
43
55
77
91
562
392
47
234
334
441
332
251
72
168
108
178
73
305
109
48
506
336
220
8
409
70
244
545
45
79
101
210
442
313
172
123
94
488

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.42
11 0.06
12 -0.29
13 0.66
14 -0.3
2 -0.65
3 -0.57
30 0.15
31 0.4
32 0.15
33 0.15
34 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
009FB07600000001

> <PUBCHEM_MMFF94_ENERGY>
7.3246

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18409730689866445752
11858739 19 18411982433956352054
13073987 5 18201719518700556696
13533116 47 18130787837528070178
14123238 8 16558753420597304417
1420 363 18187368731346462379
14251718 22 18260266369142087593
14251764 18 18131633370649136408
17834072 33 18342455941439524366
17834076 25 13767924624359575849
17844677 252 18410862031687204668
20621476 30 18261395619598987035
20621476 38 18410856533928579783
20621476 8 18187644653474103125
20645477 70 18341333297904051214
21150785 3 17603595127533826670
220451 1 17846780740845459958
23035841 295 18260547814702769883
23402539 116 18334008415658361317
23536379 177 18341895177729984441
23559900 14 18338510950070857329
42630746 31 17346322566097773598
42788 4 18411418414498129553
465052 167 18272655623868485086
5374978 207 16415476043855799954
57483677 66 18411980264876658591
8209 1 18407758149084919709

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
18.07
1.42
0.64
9.65
0.63
-0.01
4.48
-0.3
-1.87
0.02
-0.11
0.02
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.479

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027002: (S)-9-Hydroxy-10-undecenoic acid

Structure for CHEM027002: (S)-9-Hydroxy-10-undecenoic acid