Bovine Metabolome Database: Showing structure for BMDB0011622 (D-Dopachrome)

24771780
  -OEChem-12242201053D

21 22  0     1  0  0  0  0  0999 V2000
    3.9798   -0.8462    0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.0907    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.3167    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    1.3540    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.0569   -0.7278 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.0240   -0.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2590   -1.2911   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -0.7737   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    0.6684   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -1.4872    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    1.4191   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    0.1611    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.7560    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.7449    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.0196   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -1.9504    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.8576   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    2.0323   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -2.5653    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    2.4978   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -0.7425    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24771780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.14
11 -0.14
12 0.66
13 0.56
14 0.56
18 0.4
19 0.15
2 -0.57
20 0.15
21 0.5
3 -0.57
4 -0.57
5 -0.87
6 0.43
7 0.14
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 12 anion
5 5 6 7 8 9 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0179FCC400000001

> <PUBCHEM_MMFF94_ENERGY>
31.6673

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.823

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343581824066452944
10857977 72 18409450310190681173
11132069 177 18409732837582130877
12119455 92 17489581230125166094
12251169 10 18338231682411573576
12382932 28 18411985736780914881
12932764 1 17846786229729404670
13380535 76 18338235964636542023
13581323 91 18335417984837581970
14144814 61 18260832617661917286
14325111 11 18410858763000353468
15219456 202 18130511842433802558
16945 1 18339089305676115999
17804303 29 18411985724312789862
17846911 113 18341890749639905057
18175812 5 18342455928580937988
18186145 218 15769505274039674300
19422 9 17894636971665081142
200 152 18201145638134254575
20361792 2 16298382474533817238
20510252 161 18343869930651880625
20525323 117 18342452673074965839
20528008 55 18342168951735342165
20645464 45 18202847634272122303
20715346 28 18201729443784148831
21501502 16 18262528103357696397
21501925 9 18262518207763368311
23402539 116 18341040900651453231
23463225 33 18260551125616074902
23559900 14 18340778027093543294
2748010 2 18266755605528970039
369184 2 18060415837126677830
53812653 166 18341895143169688392
6333449 129 18413386523348023503
69090 78 18272644628467123719
7364860 26 18054509106112709454
90316 7 17895184480947901213

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
5.93
1.6
0.84
1.15
0.05
-0.02
-0.01
-1.73
-0.71
-0.02
0.4
-0.07
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.55

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0011622 (D-Dopachrome)

Structure for BMDB0011622 (D-Dopachrome)