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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:08 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030642

Secondary Accession Numbers

HMDB30642

Metabolite Identification

Common Name

Bisisodiospyrin

Description

Bisisodiospyrin belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on Bisisodiospyrin.

Structure

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


  Mrv0541 05061305242D          

 56 63  0  0  0  0            999 V2000
    9.3510   -2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
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 53 41  2  0  0  0  0
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 55 43  1  0  0  0  0
 56 44  1  0  0  0  0
M  END

HMDB0030642
     RDKit          3D
Bisisodiospyrin
 82 89  0  0  0  0  0  0  0  0999 V2000
   -6.6506    2.2488    2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204    1.5772    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 82  1  0
M  END


  Mrv0541 05061305242D          

 56 63  0  0  0  0            999 V2000
    9.3510   -2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 15  1  1  0  0  0  0
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 18 12  2  0  0  0  0
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 20 14  2  0  0  0  0
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 53 41  2  0  0  0  0
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 55 43  1  0  0  0  0
 56 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030642

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C2C(=O)C=CC(=O)C2=C1C1=C(C)C=C2C(=O)C=C(C(=O)C2=C1O)C1=CC(=O)C2=CC(C)=C(C(O)=C2C1=O)C1=C2C(=O)C=CC(=O)C2=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3

> <INCHI_KEY>
HIBRRCAYIWFCBY-UHFFFAOYSA-N

> <FORMULA>
C44H26O12

> <MOLECULAR_WEIGHT>
746.67

> <EXACT_MASS>
746.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
76.76465698080315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-6-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
8.202892911333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.37897377983783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.887066574625826

> <JCHEM_PKA_STRONGEST_BASIC>
-5.251751838043824

> <JCHEM_POLAR_SURFACE_AREA>
217.47999999999996

> <JCHEM_REFRACTIVITY>
208.68760000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-6-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030642
     RDKit          3D
Bisisodiospyrin
 82 89  0  0  0  0  0  0  0  0999 V2000
   -6.6506    2.2488    2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204    1.5772    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    2.1757    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    1.5395    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.3310    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -0.2550    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -1.4629   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    0.3556    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -0.2710    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767   -1.1224    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518   -1.4241    2.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053   -1.7192    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3415   -1.4952    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5573   -2.1189    0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8827   -0.6407   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6340   -0.0432   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    0.8678   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    1.4051   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9537    1.1303   -2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430    0.5584   -2.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6859   -0.3537   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8160   -0.8438   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -0.3208    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.4277   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.2788    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.3738   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.5379   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -2.2091   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -3.3232   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -1.5852   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -2.1833   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.6069   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -2.2618   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -0.3897   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.2760   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    1.1528   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.4412   -3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    1.7800   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834    1.5332   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    2.1549   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102    0.6588    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    0.0338    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -0.8874    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -1.4604    1.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035   -1.1398    2.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0706   -0.5378    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6016    0.3991    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121    0.9437    1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.2204   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    1.4450    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.3823   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.2542   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.3543    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.4446    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    2.1254    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    3.2345    1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    1.5172    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484    3.0912    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    2.5741    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    3.1335    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -1.9433   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791   -1.5230    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -2.3170    2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549   -0.5145    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8476   -2.3876    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2913   -2.1446   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7024    0.8123   -3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -2.0673   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -3.1355   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037   -3.3716   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -1.9421   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -2.1243   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449    2.4290   -3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.4186   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    0.6431   -3.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    2.4683   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065    2.8062   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250   -1.8350    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6087   -0.7764    3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    1.8662    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.9684    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
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 31 32  1  0
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 55 56  2  0
  8  2  1  0
 16  9  1  0
 52 26  1  0
 55  4  1  0
 21 15  1  0
 51 30  1  0
 42 35  1  0
 47 41  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  7 61  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 19 67  1  0
 20 68  1  0
 27 69  1  0
 31 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 40 78  1  0
 45 79  1  0
 46 80  1  0
 50 81  1  0
 54 82  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.455  -4.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.041   3.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.671 -11.550   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5    7   23                                                       
CONECT    6    8   24                                                       
CONECT    7    5   25                                                       
CONECT    8    6   26                                                       
CONECT    9   15   21                                                       
CONECT   10   16   22                                                       
CONECT   11   17   29                                                       
CONECT   12   18   30                                                       
CONECT   13   19   27                                                       
CONECT   14   20   28                                                       
CONECT   15    1    9   33                                                  
CONECT   16    2   10   34                                                  
CONECT   17    3   11   31                                                  
CONECT   18    4   12   32                                                  
CONECT   19   13   20   41                                                  
CONECT   20   14   19   42                                                  
CONECT   21    9   27   35                                                  
CONECT   22   10   28   36                                                  
CONECT   23    5   37   45                                                  
CONECT   24    6   38   46                                                  
CONECT   25    7   39   47                                                  
CONECT   26    8   40   48                                                  
CONECT   27   13   21   49                                                  
CONECT   28   14   22   50                                                  
CONECT   29   11   37   51                                                  
CONECT   30   12   38   52                                                  
CONECT   31   17   33   39                                                  
CONECT   32   18   34   40                                                  
CONECT   33   15   31   43                                                  
CONECT   34   16   32   44                                                  
CONECT   35   21   41   43                                                  
CONECT   36   22   42   44                                                  
CONECT   37   23   29   39                                                  
CONECT   38   24   30   40                                                  
CONECT   39   25   31   37                                                  
CONECT   40   26   32   38                                                  
CONECT   41   19   35   53                                                  
CONECT   42   20   36   54                                                  
CONECT   43   33   35   55                                                  
CONECT   44   34   36   56                                                  
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   41                                                            
CONECT   54   42                                                            
CONECT   55   43                                                            
CONECT   56   44                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

COMPND    HMDB0030642
HETATM    1  C1  UNL     1      -6.651   2.249   2.113  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.420   1.577   1.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.180   2.176   1.709  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.062   1.540   1.202  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.130   0.331   0.562  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.374  -0.255   0.430  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.489  -1.463  -0.202  1.00  0.00           O  
HETATM    8  C7  UNL     1      -5.515   0.356   0.927  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.820  -0.271   0.782  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.277  -1.122   1.755  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.452  -1.424   2.977  1.00  0.00           C  
HETATM   12  C11 UNL     1      -8.505  -1.719   1.628  1.00  0.00           C  
HETATM   13  C12 UNL     1      -9.341  -1.495   0.522  1.00  0.00           C  
HETATM   14  O2  UNL     1     -10.557  -2.119   0.450  1.00  0.00           O  
HETATM   15  C13 UNL     1      -8.883  -0.641  -0.454  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.634  -0.043  -0.311  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.125   0.868  -1.334  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.979   1.405  -1.185  1.00  0.00           O  
HETATM   19  C16 UNL     1      -7.954   1.130  -2.496  1.00  0.00           C  
HETATM   20  C17 UNL     1      -9.143   0.558  -2.628  1.00  0.00           C  
HETATM   21  C18 UNL     1      -9.686  -0.354  -1.634  1.00  0.00           C  
HETATM   22  O4  UNL     1     -10.816  -0.844  -1.845  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.909  -0.321   0.032  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.086  -1.428  -0.538  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.587   0.279   0.159  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.623  -0.374  -0.370  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.601  -1.538  -0.993  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.794  -2.209  -1.529  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.694  -3.323  -2.114  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.081  -1.585  -1.383  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.247  -2.183  -1.876  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.488  -1.607  -1.749  1.00  0.00           C  
HETATM   33  C27 UNL     1       6.711  -2.262  -2.281  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.553  -0.390  -1.104  1.00  0.00           C  
HETATM   35  C29 UNL     1       6.824   0.276  -0.933  1.00  0.00           C  
HETATM   36  C30 UNL     1       7.299   1.153  -1.874  1.00  0.00           C  
HETATM   37  C31 UNL     1       6.519   1.441  -3.094  1.00  0.00           C  
HETATM   38  C32 UNL     1       8.532   1.780  -1.678  1.00  0.00           C  
HETATM   39  C33 UNL     1       9.283   1.533  -0.553  1.00  0.00           C  
HETATM   40  O7  UNL     1      10.498   2.155  -0.366  1.00  0.00           O  
HETATM   41  C34 UNL     1       8.810   0.659   0.386  1.00  0.00           C  
HETATM   42  C35 UNL     1       7.577   0.034   0.187  1.00  0.00           C  
HETATM   43  C36 UNL     1       7.095  -0.887   1.191  1.00  0.00           C  
HETATM   44  O8  UNL     1       5.974  -1.460   1.018  1.00  0.00           O  
HETATM   45  C37 UNL     1       7.904  -1.140   2.382  1.00  0.00           C  
HETATM   46  C38 UNL     1       9.071  -0.538   2.554  1.00  0.00           C  
HETATM   47  C39 UNL     1       9.602   0.399   1.571  1.00  0.00           C  
HETATM   48  O9  UNL     1      10.712   0.944   1.780  1.00  0.00           O  
HETATM   49  C40 UNL     1       4.395   0.220  -0.606  1.00  0.00           C  
HETATM   50  O10 UNL     1       4.470   1.445   0.042  1.00  0.00           O  
HETATM   51  C41 UNL     1       3.157  -0.382  -0.748  1.00  0.00           C  
HETATM   52  C42 UNL     1       1.925   0.254  -0.224  1.00  0.00           C  
HETATM   53  O11 UNL     1       2.135   1.354   0.337  1.00  0.00           O  
HETATM   54  C43 UNL     1      -0.543   1.445   0.780  1.00  0.00           C  
HETATM   55  C44 UNL     1      -1.744   2.125   1.323  1.00  0.00           C  
HETATM   56  O12 UNL     1      -1.632   3.234   1.903  1.00  0.00           O  
HETATM   57  H1  UNL     1      -7.470   1.517   2.099  1.00  0.00           H  
HETATM   58  H2  UNL     1      -6.948   3.091   1.447  1.00  0.00           H  
HETATM   59  H3  UNL     1      -6.490   2.574   3.153  1.00  0.00           H  
HETATM   60  H4  UNL     1      -4.078   3.134   2.209  1.00  0.00           H  
HETATM   61  H5  UNL     1      -5.366  -1.943  -0.330  1.00  0.00           H  
HETATM   62  H6  UNL     1      -7.179  -1.523   3.808  1.00  0.00           H  
HETATM   63  H7  UNL     1      -5.840  -2.317   2.830  1.00  0.00           H  
HETATM   64  H8  UNL     1      -5.855  -0.515   3.196  1.00  0.00           H  
HETATM   65  H9  UNL     1      -8.848  -2.388   2.407  1.00  0.00           H  
HETATM   66  H10 UNL     1     -11.291  -2.145  -0.161  1.00  0.00           H  
HETATM   67  H11 UNL     1      -7.559   1.811  -3.247  1.00  0.00           H  
HETATM   68  H12 UNL     1      -9.702   0.812  -3.537  1.00  0.00           H  
HETATM   69  H13 UNL     1      -0.301  -2.067  -1.144  1.00  0.00           H  
HETATM   70  H14 UNL     1       4.177  -3.135  -2.378  1.00  0.00           H  
HETATM   71  H15 UNL     1       6.604  -3.372  -2.127  1.00  0.00           H  
HETATM   72  H16 UNL     1       7.625  -1.942  -1.739  1.00  0.00           H  
HETATM   73  H17 UNL     1       6.783  -2.124  -3.379  1.00  0.00           H  
HETATM   74  H18 UNL     1       6.845   2.429  -3.476  1.00  0.00           H  
HETATM   75  H19 UNL     1       5.442   1.419  -2.853  1.00  0.00           H  
HETATM   76  H20 UNL     1       6.671   0.643  -3.873  1.00  0.00           H  
HETATM   77  H21 UNL     1       8.898   2.468  -2.423  1.00  0.00           H  
HETATM   78  H22 UNL     1      10.906   2.806  -1.011  1.00  0.00           H  
HETATM   79  H23 UNL     1       7.525  -1.835   3.126  1.00  0.00           H  
HETATM   80  H24 UNL     1       9.609  -0.776   3.459  1.00  0.00           H  
HETATM   81  H25 UNL     1       5.384   1.866   0.134  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.377   1.968   0.926  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3    8
CONECT    3    4   60
CONECT    4    5    5   55
CONECT    5    6   23
CONECT    6    7    8    8
CONECT    7   61
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   62   63   64
CONECT   12   13   13   65
CONECT   13   14   15
CONECT   14   66
CONECT   15   16   16   21
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   67
CONECT   20   21   68
CONECT   21   22   22
CONECT   23   24   24   25
CONECT   25   26   54   54
CONECT   26   27   27   52
CONECT   27   28   69
CONECT   28   29   29   30
CONECT   30   31   31   51
CONECT   31   32   70
CONECT   32   33   34   34
CONECT   33   71   72   73
CONECT   34   35   49
CONECT   35   36   36   42
CONECT   36   37   38
CONECT   37   74   75   76
CONECT   38   39   39   77
CONECT   39   40   41
CONECT   40   78
CONECT   41   42   42   47
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46   46   79
CONECT   46   47   80
CONECT   47   48   48
CONECT   49   50   51   51
CONECT   50   81
CONECT   51   52
CONECT   52   53   53
CONECT   54   55   82
CONECT   55   56   56
END

HMDB0030642
     RDKit          3D
Bisisodiospyrin
 82 89  0  0  0  0  0  0  0  0999 V2000
   -6.6506    2.2488    2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204    1.5772    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    2.1757    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    1.5395    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.3310    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -0.2550    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -1.4629   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    0.3556    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -0.2710    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767   -1.1224    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518   -1.4241    2.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053   -1.7192    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3415   -1.4952    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5573   -2.1189    0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8827   -0.6407   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6340   -0.0432   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    0.8678   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    1.4051   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9537    1.1303   -2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430    0.5584   -2.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6859   -0.3537   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8160   -0.8438   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -0.3208    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.4277   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.2788    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.3738   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.5379   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -2.2091   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -3.3232   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -1.5852   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -2.1833   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.6069   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -2.2618   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -0.3897   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.2760   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    1.1528   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.4412   -3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    1.7800   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834    1.5332   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5772    0.0338    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -0.8874    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -1.4604    1.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035   -1.1398    2.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0706   -0.5378    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6016    0.3991    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121    0.9437    1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.2204   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    1.4450    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.3823   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.2542   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.3543    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.4446    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    2.1254    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    3.2345    1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    1.5172    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484    3.0912    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    2.5741    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    3.1335    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -1.9433   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791   -1.5230    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -2.3170    2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549   -0.5145    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8476   -2.3876    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2913   -2.1446   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5586    1.8110   -3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7024    0.8123   -3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -2.0673   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -3.1355   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037   -3.3716   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -1.9421   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -2.1243   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449    2.4290   -3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.4186   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    0.6431   -3.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    2.4683   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065    2.8062   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250   -1.8350    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6087   -0.7764    3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    1.8662    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.9684    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₂₆O₁₂

Average Molecular Weight

746.67

Monoisotopic Molecular Weight

746.142426296

IUPAC Name

8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-6-methyl-1,4-dihydronaphthalene-1,4-dione

Traditional Name

8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-6-methylnaphthalene-1,4-dione

CAS Registry Number

30276-87-0

SMILES

CC1=CC(O)=C2C(=O)C=CC(=O)C2=C1C1=C(C)C=C2C(=O)C=C(C(=O)C2=C1O)C1=CC(=O)C2=CC(C)=C(C(O)=C2C1=O)C1=C2C(=O)C=CC(=O)C2=C(O)C=C1C

InChI Identifier

InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3

InChI Key

HIBRRCAYIWFCBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030642)

Cellular substructure

Membrane (HMDB: HMDB0030642)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030642)

Source

Endogenous

Endogenous (HMDB: HMDB0030642)

Plant

Plant (HMDB: HMDB0030642)

Exogenous

Food

Food (HMDB: HMDB0030642)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	320 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.85	ALOGPS
logP	8.2	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	217.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	208.69 m³·mol⁻¹	ChemAxon
Polarizability	76.76 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	257.84	30932474
DeepCCS	[M-H]-	255.876	30932474
DeepCCS	[M-2H]-	289.558	30932474
DeepCCS	[M+Na]+	263.781	30932474
AllCCS	[M+H]+	271.5	32859911
AllCCS	[M+H-H2O]+	270.7	32859911
AllCCS	[M+NH4]+	272.2	32859911
AllCCS	[M+Na]+	272.4	32859911
AllCCS	[M-H]-	249.2	32859911
AllCCS	[M+Na-2H]-	252.3	32859911
AllCCS	[M+HCOO]-	255.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bisisodiospyrin	CC1=CC(O)=C2C(=O)C=CC(=O)C2=C1C1=C(C)C=C2C(=O)C=C(C(=O)C2=C1O)C1=CC(=O)C2=CC(C)=C(C(O)=C2C1=O)C1=C2C(=O)C=CC(=O)C2=C(O)C=C1C	9887.6	Standard polar	33892256
Bisisodiospyrin	CC1=CC(O)=C2C(=O)C=CC(=O)C2=C1C1=C(C)C=C2C(=O)C=C(C(=O)C2=C1O)C1=CC(=O)C2=CC(C)=C(C(O)=C2C1=O)C1=C2C(=O)C=CC(=O)C2=C(O)C=C1C	4510.8	Standard non polar	33892256
Bisisodiospyrin	CC1=CC(O)=C2C(=O)C=CC(=O)C2=C1C1=C(C)C=C2C(=O)C=C(C(=O)C2=C1O)C1=CC(=O)C2=CC(C)=C(C(O)=C2C1=O)C1=C2C(=O)C=CC(=O)C2=C(O)C=C1C	6946.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bisisodiospyrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisisodiospyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisisodiospyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisisodiospyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisisodiospyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisisodiospyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisisodiospyrin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisisodiospyrin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 10V, Positive-QTOF	splash10-002b-0000000900-f9d6e8e30adec9921b62	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 20V, Positive-QTOF	splash10-00fu-0019204700-71441ff4f6e808b2a872	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 40V, Positive-QTOF	splash10-0f77-0049002300-e02a00728e2d3e12a31d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 10V, Negative-QTOF	splash10-0002-0000000900-ef854d2e469770848ab5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 20V, Negative-QTOF	splash10-006t-0105000900-da002629bb0acb70084b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 40V, Negative-QTOF	splash10-05mo-3259001600-dda5f30d5cf39e111a5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 10V, Positive-QTOF	splash10-0002-0000000900-48775b58fc4d8285ae4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 20V, Positive-QTOF	splash10-0002-0000000900-1d09ba1e09fbc0355592	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 40V, Positive-QTOF	splash10-040a-0302001900-334e06fcb55148b5a812	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 10V, Negative-QTOF	splash10-0002-0000000900-0ad6d05cc1d1bd286087	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 20V, Negative-QTOF	splash10-0002-0000000900-0ad6d05cc1d1bd286087	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisisodiospyrin 40V, Negative-QTOF	splash10-00xs-0019002500-12d4a1e15bcc8ae1ad78	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002547

KNApSAcK ID

C00043316

Chemspider ID

147938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169144

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Bisisodiospyrin (HMDB0030642)

MOL for HMDB0030642 (Bisisodiospyrin)

3D MOL for HMDB0030642 (Bisisodiospyrin)

3D SDF for HMDB0030642 (Bisisodiospyrin)

3D-SDF for HMDB0030642 (Bisisodiospyrin)

PDB for HMDB0030642 (Bisisodiospyrin)

3D PDB for HMDB0030642 (Bisisodiospyrin)

SMILES for HMDB0030642 (Bisisodiospyrin)

INCHI for HMDB0030642 (Bisisodiospyrin)

Structure for HMDB0030642 (Bisisodiospyrin)

3D Structure for HMDB0030642 (Bisisodiospyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra