ContaminantDB: Showing structure for CHEM006050: HYDROXYCITRONELLAL DIMETHYL ACETAL

84166
  -OEChem-10091908213D

25 24  0     0  0  0  0  0  0999 V2000
   -1.4294    0.9103   -0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -0.9397    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.8772   -0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.0831    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    0.4707    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    0.6298    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -1.7090   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    1.1300   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -3.1794   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    0.6217    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    1.1051   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    0.9814    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -0.4477    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.1341    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -1.4853   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -1.4861   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    0.9340    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    2.2064   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.6428   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -3.8024   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -3.4272    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -3.4300    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    2.1836   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.5764   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160    0.9007   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84166

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
39
43
41
42
16
40
25
44
47
27
12
33
1
30
48
24
37
19
13
38
35
9
32
31
45
15
46
22
17
14
8
7
3
11
26
6
20
29
23
5
18
4
21
28
34
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.66
11 0.06
2 -0.56
3 -0.43
4 -0.57
5 0.84
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000148C600000002

> <PUBCHEM_MMFF94_ENERGY>
11.1623

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.259

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339358544069447671
10219947 1 18187647968519026909
12138202 97 18270975651172560230
12932741 1 17416976208504547872
13380535 76 18335417937951774459
14325111 11 18408324388872604385
14993402 34 18335422399832211293
15775835 57 18260550043068434597
15906896 17 18043818790726102539
18186145 218 17989488523978772905
19021347 11 18268991994836356167
20645476 183 18188501275435927758
20645477 70 18122618363428714021
20711985 344 17980195606340738086
20871998 184 18121516888020032995
21040471 1 18413106182126621400
23235685 24 18412266129320553756
23530152 11 18412825768155026255
23552423 10 17981612563570226033
366044 4 18411420613405106692
528862 383 18264761056781098571
81228 2 17908696572773099403
81539 233 18262235517506065911
88987 49 18196929083924347360

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
4.91
2.44
0.88
1.45
3.28
0.07
-3.86
-0.49
0.41
-0.43
-0.36
-0.04
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.494

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006050: HYDROXYCITRONELLAL DIMETHYL ACETAL

Structure for CHEM006050: HYDROXYCITRONELLAL DIMETHYL ACETAL