MiMeDB: Showing metabocard for Isoaurasperone A (MMDBc0016673)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:16:01 UTC

Update Date

2024-10-17 16:31:32 UTC

Metabolite ID

MMDBc0016673

Metabolite Identification

Common Name

Isoaurasperone A

Description

Aurasperone A belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Aurasperone A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Aurasperone A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241217112D          

 42 47  0  0  0  0            999 V2000
    1.7867    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 32  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

HMDB0033929
     RDKit          3D
Aurasperone A
 68 73  0  0  0  0  0  0  0  0999 V2000
   -1.8271    1.3611   -3.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.8840   -3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.4360   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -0.0234   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217   -0.4743   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.9497    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491   -1.0189   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -0.4489    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.8958    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.3341    2.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.8595    2.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -1.2909    4.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -1.7077    4.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.2260    4.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.7432    4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.6935    5.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.3412    3.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -0.4047    2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.0308    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    0.5128    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    1.8130    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    2.7038    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    4.0594    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    2.2045    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.3128   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.6983   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    0.7840   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.1435   -2.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    0.3147   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    0.8112   -3.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -1.0085   -3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -1.4200   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -2.6057   -2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.5244   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.9434   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -2.1921   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.0062   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4184   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.7392   -0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -2.6410    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.0029    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.4452   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.5799   -3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.8104   -4.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    2.1605   -3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.0534   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6190   -0.0459   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7495   -1.8080   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -1.2659   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295   -1.6899    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.5483    5.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.6367    5.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -0.5543    4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    0.1251    5.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    4.1488    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    4.6245    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    4.4666    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    3.2198    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    2.7169   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    1.4607   -4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    1.4288   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.0336   -3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -1.7400   -3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -3.0668   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -3.6657    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -2.3026    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.7470    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.7961   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 19 41  1  0
 41 42  2  0
 42  3  1  0
 41  8  1  0
 18 11  1  0
 38 20  1  0
 37 25  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 36 64  1  0
 40 65  1  0
 40 66  1  0
 40 67  1  0
 42 68  1  0
M  END


  Mrv0541 02241217112D          

 42 47  0  0  0  0            999 V2000
    1.7867    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3568    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7867   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7867    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 32  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016673

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1OC)C=C1OC(C)=CC(=O)C1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3

> <INCHI_KEY>
QAHRSPAZSGMZMT-UHFFFAOYSA-N

> <FORMULA>
C32H26O10

> <MOLECULAR_WEIGHT>
570.5428

> <EXACT_MASS>
570.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.17356676817656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.4582238919999995

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.229058735768797

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.614874992009871

> <JCHEM_PKA_STRONGEST_BASIC>
-4.265253116426406

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
156.0076

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-7-yl}-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033929
     RDKit          3D
Aurasperone A
 68 73  0  0  0  0  0  0  0  0999 V2000
   -1.8271    1.3611   -3.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.8840   -3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.4360   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -0.0234   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217   -0.4743   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.9497    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491   -1.0189   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -0.4489    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.8958    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.3341    2.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.8595    2.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -1.2909    4.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -1.7077    4.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.2260    4.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.7432    4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.6935    5.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.3412    3.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -0.4047    2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.0308    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    0.5128    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    1.8130    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    2.7038    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    4.0594    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    2.2045    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.3128   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.6983   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    0.7840   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.1435   -2.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    0.3147   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    0.8112   -3.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -1.0085   -3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -1.4200   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -2.6057   -2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.5244   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.9434   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -2.1921   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.0062   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4184   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.7392   -0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -2.6410    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.0029    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.4452   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.5799   -3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.8104   -4.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    2.1605   -3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.0534   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6190   -0.0459   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7495   -1.8080   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -1.2659   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295   -1.6899    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.5483    5.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.6367    5.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -0.5543    4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    0.1251    5.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    4.1488    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    4.6245    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    4.4666    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    3.2198    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    2.7169   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    1.4607   -4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    1.4288   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.0336   -3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -1.7400   -3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -3.0668   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -3.6657    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -2.3026    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.7470    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.7961   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 19 41  1  0
 41 42  2  0
 42  3  1  0
 41  8  1  0
 18 11  1  0
 38 20  1  0
 37 25  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 36 64  1  0
 40 65  1  0
 40 66  1  0
 40 67  1  0
 42 68  1  0
M  END

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  O   UNK     0       3.335   2.695   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.001   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666   5.775   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.666   7.315   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.666   5.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001   2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.333   3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.333   5.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   5.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.666   2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.666   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.001  -5.775   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.335  -6.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.335  -8.084   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.667  -5.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.667  -4.235   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.002  -3.465   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.335   1.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.667   0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.001   7.315   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.333   8.084   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.667   2.695   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.002   3.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.333   0.385   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.001   1.155   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.666   0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.666  -1.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.666  -1.925   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.666  -3.465   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.001  -4.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.335  -3.465   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.335  -1.925   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.667  -1.155   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.002   2.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.667   3.465   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.667   5.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.335   5.775   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.335   7.315   0.000  0.00  0.00           O+0
CONECT    1    2   39                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10   24                                                  
CONECT   12    2    7   13                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   32   36                                                  
CONECT   16   17   34                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20                                                            
CONECT   22   14   23                                                       
CONECT   23   22                                                            
CONECT   24   11   25                                                       
CONECT   25   24                                                            
CONECT   26    9   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30                                                       
CONECT   30   13   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   15   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   16   33   35                                                  
CONECT   35   20   34   36                                                  
CONECT   36   15   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39    1   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41    3   40   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0033929
HETATM    1  C1  UNL     1      -1.827   1.361  -3.799  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.086   0.884  -3.352  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.290   0.436  -2.062  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.520  -0.023  -1.651  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.722  -0.474  -0.350  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.904  -0.950   0.152  1.00  0.00           O  
HETATM    7  C5  UNL     1      -7.049  -1.019  -0.646  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.642  -0.449   0.532  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.809  -0.896   1.860  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.994  -1.334   2.243  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.725  -0.859   2.716  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.842  -1.291   4.042  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.963  -1.708   4.410  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.738  -1.226   4.825  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.543  -0.743   4.302  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.647  -0.694   5.216  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.438  -0.341   3.064  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.508  -0.405   2.307  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.339   0.031   1.017  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.077   0.513   0.508  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.342   1.813   0.605  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.505   2.704   1.262  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.227   4.059   1.446  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.552   2.205   0.070  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.387   1.313  -0.581  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.593   1.698  -1.124  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.413   0.784  -1.783  1.00  0.00           C  
HETATM   28  O7  UNL     1       5.560   1.144  -2.303  1.00  0.00           O  
HETATM   29  C22 UNL     1       6.359   0.315  -2.931  1.00  0.00           C  
HETATM   30  C23 UNL     1       7.666   0.811  -3.501  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.026  -1.009  -3.080  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.805  -1.420  -2.534  1.00  0.00           C  
HETATM   33  O8  UNL     1       4.435  -2.606  -2.630  1.00  0.00           O  
HETATM   34  C26 UNL     1       3.987  -0.524  -1.879  1.00  0.00           C  
HETATM   35  C27 UNL     1       2.769  -0.943  -1.338  1.00  0.00           C  
HETATM   36  O9  UNL     1       2.299  -2.192  -1.398  1.00  0.00           O  
HETATM   37  C28 UNL     1       1.962   0.006  -0.676  1.00  0.00           C  
HETATM   38  C29 UNL     1       0.742  -0.418  -0.143  1.00  0.00           C  
HETATM   39  O10 UNL     1       0.331  -1.739  -0.248  1.00  0.00           O  
HETATM   40  C30 UNL     1       0.691  -2.641   0.777  1.00  0.00           C  
HETATM   41  C31 UNL     1      -2.409   0.003   0.148  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.257   0.445  -1.170  1.00  0.00           C  
HETATM   43  H1  UNL     1      -1.055   0.580  -3.808  1.00  0.00           H  
HETATM   44  H2  UNL     1      -1.895   1.810  -4.806  1.00  0.00           H  
HETATM   45  H3  UNL     1      -1.543   2.160  -3.083  1.00  0.00           H  
HETATM   46  H4  UNL     1      -5.380  -0.053  -2.312  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.619  -0.046  -0.582  1.00  0.00           H  
HETATM   48  H6  UNL     1      -7.749  -1.808  -0.285  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.838  -1.266  -1.697  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.630  -1.690   2.820  1.00  0.00           H  
HETATM   51  H9  UNL     1      -1.795  -1.548   5.849  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.733  -1.637   5.777  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.575  -0.554   4.627  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.467   0.125   5.947  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.781   4.149   1.910  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.272   4.625   0.490  1.00  0.00           H  
HETATM   57  H15 UNL     1      -1.016   4.467   2.130  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.884   3.220   0.143  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.928   2.717  -1.051  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.463   1.461  -4.380  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.198   1.429  -2.719  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.302  -0.034  -3.778  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.648  -1.740  -3.591  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.495  -3.067  -1.721  1.00  0.00           H  
HETATM   65  H23 UNL     1       0.907  -3.666   0.388  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.619  -2.303   1.298  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.070  -2.747   1.577  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.291   0.796  -1.467  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   47   48   49
CONECT    8    9   41
CONECT    9   10   11   11
CONECT   10   50
CONECT   11   12   18
CONECT   12   13   13   14
CONECT   14   15   15   51
CONECT   15   16   17
CONECT   16   52   53   54
CONECT   17   18
CONECT   18   19   19
CONECT   19   20   41
CONECT   20   21   21   38
CONECT   21   22   24
CONECT   22   23
CONECT   23   55   56   57
CONECT   24   25   25   58
CONECT   25   26   37
CONECT   26   27   27   59
CONECT   27   28   34
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   60   61   62
CONECT   31   32   63
CONECT   32   33   33   34
CONECT   34   35   35
CONECT   35   36   37
CONECT   36   64
CONECT   37   38   38
CONECT   38   39
CONECT   39   40
CONECT   40   65   66   67
CONECT   41   42   42
CONECT   42   68
END

HMDB0033929
     RDKit          3D
Aurasperone A
 68 73  0  0  0  0  0  0  0  0999 V2000
   -1.8271    1.3611   -3.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.8840   -3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.4360   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -0.0234   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217   -0.4743   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.9497    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491   -1.0189   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -0.4489    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.8958    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.3341    2.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.8595    2.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -1.2909    4.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -1.7077    4.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.2260    4.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.7432    4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.6935    5.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.3412    3.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -0.4047    2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.0308    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    0.5128    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    1.8130    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    2.7038    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    4.0594    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    2.2045    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.3128   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.6983   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    0.7840   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.1435   -2.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    0.3147   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    0.8112   -3.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -1.0085   -3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -1.4200   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -2.6057   -2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.5244   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.9434   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -2.1921   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.0062   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4184   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.7392   -0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -2.6410    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.0029    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.4452   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.5799   -3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.8104   -4.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    2.1605   -3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.0534   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6190   -0.0459   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7495   -1.8080   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -1.2659   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295   -1.6899    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.5483    5.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.6367    5.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -0.5543    4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    0.1251    5.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    4.1488    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    4.6245    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    4.4666    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    3.2198    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    2.7169   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    1.4607   -4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    1.4288   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.0336   -3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -1.7400   -3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -3.0668   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -3.6657    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -2.3026    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.7470    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.7961   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 19 41  1  0
 41 42  2  0
 42  3  1  0
 41  8  1  0
 18 11  1  0
 38 20  1  0
 37 25  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 36 64  1  0
 40 65  1  0
 40 66  1  0
 40 67  1  0
 42 68  1  0
M  END

Synonyms

Value	Source
5,5'-Dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione	ChEBI
Aurasperone	ChEBI
Aurosperone a	ChEBI
5,5'-Dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-7,10'-bi-4H-naphtho[2,3-b]pyran-4,4'-dione, 9ci	HMDB

Molecular Formula

C₃₂H₂₆O₁₀

Average Mass

570.5428

Monoisotopic Mass

570.152597052

IUPAC Name

5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one

Traditional Name

5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-7-yl}-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1OC)C=C1OC(C)=CC(=O)C1=C2O

InChI Identifier

InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3

InChI Key

QAHRSPAZSGMZMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Chromone
1-naphthol
Benzopyran
1-benzopyran
Naphthalene
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	4.26	ALOGPS
logP	5.46	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.01 m³·mol⁻¹	ChemAxon
Polarizability	59.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-0000190000-e20f0fd1c8af37bb41c9	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-1000069000-a078f9910d9101b8c7cb	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Aurasperone A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000090000-9cc83b752b7d6657d2b5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fki-0000090000-078f54662ffdbc18a8ec	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05bb-0000590000-324103fca2bba1ef7fcf	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-bc76bc3494682c53df5f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-0000090000-efae38b87b3995afde04	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0229-1000490000-e7bd1122be4b2364b96e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000090000-19d2aaec626c05e425d8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000090000-c723e3470347255cc383	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9i-0000490000-3dec1f0b506cf6ec741e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-d0c1e2d0c0af858f93c7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-d0c1e2d0c0af858f93c7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-0000390000-4029b2c3802f8b9f684e	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	5	Human feces	Metabolic reconstruction
Eukaryota/Fungi	nah	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0033929

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012130

KNApSAcK ID

C00034441

Chemspider ID

2341316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084216

PDB ID

Not Available

ChEBI ID

133760

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Isoaurasperone A (MMDBc0016673)

MOL for #<Metabolite:0x00007fab0b445e68>

3D MOL for #<Metabolite:0x00007fab0b445e68>

3D SDF for #<Metabolite:0x00007fab0b445e68>

3D-SDF for #<Metabolite:0x00007fab0b445e68>

PDB for #<Metabolite:0x00007fab0b445e68>

3D PDB for #<Metabolite:0x00007fab0b445e68>

SMILES for #<Metabolite:0x00007fab0b445e68>

INCHI for #<Metabolite:0x00007fab0b445e68>

Structure for #<Metabolite:0x00007fab0b445e68>

3D Structure for #<Metabolite:0x00007fab0b445e68>