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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:49:50 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038509

Secondary Accession Numbers

HMDB38509

Metabolite Identification

Common Name

Rheidin B

Description

Rheidin B belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Rheidin B has been detected, but not quantified in, green vegetables. This could make rheidin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rheidin B.

Structure

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


  Mrv0541 05061310302D          

 38 43  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.1434    2.0625    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    2.8579    0.8250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    3.3000    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 12  1  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  9  2  0  0  0  0
 21 11  2  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 24 18  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 28  2  0  0  0  0
 36 29  2  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
M  END

HMDB0038509
     RDKit          3D
Rheidin B
 58 63  0  0  0  0  0  0  0  0999 V2000
   -1.5012   -3.7732    3.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -3.3311    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -4.0674    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.6643    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -4.4565   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -2.4964   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -1.7575    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -2.1671    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.4751   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.6764    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.9111    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    1.8985    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    2.9696    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    4.0650   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    4.0984   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    5.2243   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.0024   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    3.0600   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    4.0161   -0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    1.9163    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    2.0541    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    3.1417   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.1071    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.0260    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.9924    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -2.0014    2.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -0.8478    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.0915    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    0.8460    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.2541   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    0.7555   -2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    1.0066   -3.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.2645   -4.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -0.7432   -3.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.5133   -4.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.9757   -2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -2.1447   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.7834   -2.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.9144    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -2.9580    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -4.6680    3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -4.9753    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -4.4590   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -1.6145    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.4466    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.4009    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.0595    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    2.9561    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    4.9278   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    5.5227   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    3.2450   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.1898    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -1.0204    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.9614    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.3597   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.8027   -4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4635   -5.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -1.4134   -4.9437 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  8  2  1  0
 29 10  1  0
 36 30  1  0
 37  6  1  0
 17 11  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 35 58  1  0
M  END


  Mrv0541 05061310302D          

 38 43  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.1434    2.0625    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    2.8579    0.8250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    3.3000    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 12  1  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  9  2  0  0  0  0
 21 11  2  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 24 18  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 28  2  0  0  0  0
 36 29  2  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038509

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O8/c1-12-8-16-22(14-4-2-6-18(31)24(14)28(35)26(16)20(33)9-12)23-15-5-3-7-19(32)25(15)29(36)27-17(23)10-13(30(37)38)11-21(27)34/h2-11,22-23,31-34H,1H3,(H,37,38)

> <INCHI_KEY>
BYPYDHLERFKKKV-UHFFFAOYSA-N

> <FORMULA>
C30H20O8

> <MOLECULAR_WEIGHT>
508.475

> <EXACT_MASS>
508.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.52356885533409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
7.880212099333332

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.268577714780669

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.527866543058797

> <JCHEM_PKA_STRONGEST_BASIC>
-4.417189326945684

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
138.93939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038509
     RDKit          3D
Rheidin B
 58 63  0  0  0  0  0  0  0  0999 V2000
   -1.5012   -3.7732    3.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -3.3311    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -4.0674    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.6643    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -4.4565   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -2.4964   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -1.7575    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -2.1671    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.4751   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.6764    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.9111    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    1.8985    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    2.9696    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    4.0650   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    4.0984   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    5.2243   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.0024   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    3.0600   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    4.0161   -0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    1.9163    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    2.0541    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    3.1417   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.1071    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.0260    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.9924    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -2.0014    2.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -0.8478    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.0915    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    0.8460    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.2541   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    0.7555   -2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    1.0066   -3.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.2645   -4.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -0.7432   -3.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.5133   -4.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.9757   -2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -2.1447   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.7834   -2.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.9144    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -2.9580    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -4.6680    3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -4.9753    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -4.4590   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -1.6145    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.4466    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.4009    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.0595    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    2.9561    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    4.9278   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    5.5227   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    3.2450   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.1898    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -1.0204    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.9614    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.3597   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.8027   -4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4635   -5.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -1.4134   -4.9437 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  8  2  1  0
 29 10  1  0
 36 30  1  0
 37  6  1  0
 17 11  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 35 58  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      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    2   14                                                       
CONECT    5    3   15                                                       
CONECT    6    2   18                                                       
CONECT    7    3   19                                                       
CONECT    8   12   16                                                       
CONECT    9   12   20                                                       
CONECT   10   13   17                                                       
CONECT   11   13   21                                                       
CONECT   12    1    8    9                                                  
CONECT   13   10   11   30                                                  
CONECT   14    4   22   24                                                  
CONECT   15    5   23   25                                                  
CONECT   16    8   22   26                                                  
CONECT   17   10   23   27                                                  
CONECT   18    6   24   31                                                  
CONECT   19    7   25   32                                                  
CONECT   20    9   26   33                                                  
CONECT   21   11   27   34                                                  
CONECT   22   14   16   23                                                  
CONECT   23   15   17   22                                                  
CONECT   24   14   18   28                                                  
CONECT   25   15   19   29                                                  
CONECT   26   16   20   28                                                  
CONECT   27   17   21   29                                                  
CONECT   28   24   26   35                                                  
CONECT   29   25   27   36                                                  
CONECT   30   13   37   38                                                  
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   30                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0038509
HETATM    1  C1  UNL     1      -1.501  -3.773   3.608  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.944  -3.331   2.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.013  -4.067   1.675  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.543  -3.664   0.442  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.495  -4.457  -0.110  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.076  -2.496  -0.141  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.880  -1.757   0.484  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.392  -2.167   1.693  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.353  -0.475  -0.047  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.847   0.676   0.860  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.581   1.911   0.501  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.942   1.899   0.792  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.711   2.970   0.448  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.178   4.065  -0.181  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.806   4.098  -0.481  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.348   5.224  -1.108  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.030   3.002  -0.125  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.418   3.060  -0.332  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.988   4.016  -0.901  1.00  0.00           O  
HETATM   20  C17 UNL     1       1.181   1.916   0.172  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.570   2.054   0.067  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.145   3.142  -0.575  1.00  0.00           O  
HETATM   23  C19 UNL     1       3.397   1.107   0.601  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.848   0.026   1.239  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.713  -0.992   1.822  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.252  -2.001   2.402  1.00  0.00           O  
HETATM   27  O6  UNL     1       5.078  -0.848   1.736  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.446  -0.092   1.331  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.604   0.846   0.799  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.008  -0.254  -1.465  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.620   0.755  -2.217  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.260   1.007  -3.530  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.281   0.265  -4.147  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.337  -0.743  -3.427  1.00  0.00           C  
HETATM   35  O7  UNL     1       1.327  -1.513  -4.014  1.00  0.00           O  
HETATM   36  C29 UNL     1      -0.046  -0.976  -2.104  1.00  0.00           C  
HETATM   37  C30 UNL     1       0.559  -2.145  -1.480  1.00  0.00           C  
HETATM   38  O8  UNL     1       1.442  -2.783  -2.095  1.00  0.00           O  
HETATM   39  H1  UNL     1      -2.598  -3.914   3.546  1.00  0.00           H  
HETATM   40  H2  UNL     1      -1.301  -2.958   4.321  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.965  -4.668   3.954  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.365  -4.975   2.143  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.032  -4.459  -0.902  1.00  0.00           H  
HETATM   44  H6  UNL     1      -2.157  -1.615   2.228  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.455  -0.447   0.045  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.134   0.401   1.892  1.00  0.00           H  
HETATM   47  H9  UNL     1      -3.409   1.059   1.285  1.00  0.00           H  
HETATM   48  H10 UNL     1      -4.779   2.956   0.677  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.788   4.928  -0.461  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.483   5.523  -1.422  1.00  0.00           H  
HETATM   51  H13 UNL     1       4.144   3.245  -0.654  1.00  0.00           H  
HETATM   52  H14 UNL     1       4.487   1.190   0.532  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.729  -1.020   2.477  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.136  -0.961   1.882  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.422   1.360  -1.834  1.00  0.00           H  
HETATM   56  H18 UNL     1      -1.761   1.803  -4.075  1.00  0.00           H  
HETATM   57  H19 UNL     1       0.003   0.463  -5.178  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.653  -1.413  -4.944  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    8
CONECT    3    4   42
CONECT    4    5    6    6
CONECT    5   43
CONECT    6    7   37
CONECT    7    8    8    9
CONECT    8   44
CONECT    9   10   30   45
CONECT   10   11   29   46
CONECT   11   12   12   17
CONECT   12   13   47
CONECT   13   14   14   48
CONECT   14   15   49
CONECT   15   16   17   17
CONECT   16   50
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   29
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   24   52
CONECT   24   25   28
CONECT   25   26   26   27
CONECT   27   53
CONECT   28   29   29   54
CONECT   30   31   31   36
CONECT   31   32   55
CONECT   32   33   33   56
CONECT   33   34   57
CONECT   34   35   36   36
CONECT   35   58
CONECT   36   37
CONECT   37   38   38
END

HMDB0038509
     RDKit          3D
Rheidin B
 58 63  0  0  0  0  0  0  0  0999 V2000
   -1.5012   -3.7732    3.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -3.3311    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -4.0674    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.6643    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -4.4565   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -2.4964   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -1.7575    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -2.1671    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.4751   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.6764    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.9111    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    1.8985    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    2.9696    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    4.0650   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    4.0984   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    5.2243   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.0024   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    3.0600   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    4.0161   -0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    1.9163    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    2.0541    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    3.1417   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.1071    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.0260    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.9924    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -2.0014    2.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -0.8478    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.0915    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    0.8460    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.2541   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    0.7555   -2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    1.0066   -3.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.2645   -4.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -0.7432   -3.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.5133   -4.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.9757   -2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -2.1447   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.7834   -2.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.9144    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -2.9580    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -4.6680    3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -4.9753    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -4.4590   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -1.6145    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.4466    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.4009    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.0595    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    2.9561    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    4.9278   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    5.5227   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    3.2450   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.1898    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -1.0204    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.9614    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.3597   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.8027   -4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4635   -5.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -1.4134   -4.9437 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  8  2  1  0
 29 10  1  0
 36 30  1  0
 37  6  1  0
 17 11  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 35 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Reidin b	HMDB
4,4',5,5'-Tetrahydroxy-2'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylate	Generator

Chemical Formula

C₃₀H₂₀O₈

Average Molecular Weight

508.475

Monoisotopic Molecular Weight

508.115817616

IUPAC Name

9-(4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

9-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

InChI Identifier

InChI=1S/C30H20O8/c1-12-8-16-22(14-4-2-6-18(31)24(14)28(35)26(16)20(33)9-12)23-15-5-3-7-19(32)25(15)29(36)27-17(23)10-13(30(37)38)11-21(27)34/h2-11,22-23,31-34H,1H3,(H,37,38)

InChI Key

BYPYDHLERFKKKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038509)

Cellular substructure

Membrane (HMDB: HMDB0038509)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038509)

Source

Exogenous

Food

Food (HMDB: HMDB0038509)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038509)

Not Available

Nutrient (HMDB: HMDB0038509)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.007 g/L	ALOGPS
logP	4.23	ALOGPS
logP	7.88	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.94 m³·mol⁻¹	ChemAxon
Polarizability	49.52 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	216.921	31661259
DarkChem	[M-H]-	212.142	31661259
DeepCCS	[M+H]+	207.909	30932474
DeepCCS	[M-H]-	205.669	30932474
DeepCCS	[M-2H]-	238.91	30932474
DeepCCS	[M+Na]+	213.821	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.3	32859911
AllCCS	[M+NH4]+	220.1	32859911
AllCCS	[M+Na]+	220.6	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	212.3	32859911
AllCCS	[M+HCOO]-	212.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rheidin B	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	5922.5	Standard polar	33892256
Rheidin B	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	2969.9	Standard non polar	33892256
Rheidin B	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	4792.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rheidin B,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4581.9	Semi standard non polar	33892256
Rheidin B,1TMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4643.9	Semi standard non polar	33892256
Rheidin B,1TMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4649.8	Semi standard non polar	33892256
Rheidin B,1TMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4570.8	Semi standard non polar	33892256
Rheidin B,1TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4601.1	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4504.1	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4450.5	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4427.7	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4463.3	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4536.2	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4557.7	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4483.0	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4509.5	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4513.8	Semi standard non polar	33892256
Rheidin B,2TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4523.5	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4389.6	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4414.9	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4394.4	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4458.8	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4330.6	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4387.6	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4422.2	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4439.3	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4448.5	Semi standard non polar	33892256
Rheidin B,3TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4380.0	Semi standard non polar	33892256
Rheidin B,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4306.9	Semi standard non polar	33892256
Rheidin B,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4366.6	Semi standard non polar	33892256
Rheidin B,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4361.2	Semi standard non polar	33892256
Rheidin B,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4300.4	Semi standard non polar	33892256
Rheidin B,4TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4365.6	Semi standard non polar	33892256
Rheidin B,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4308.2	Semi standard non polar	33892256
Rheidin B,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4784.0	Semi standard non polar	33892256
Rheidin B,1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4841.7	Semi standard non polar	33892256
Rheidin B,1TBDMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	4847.6	Semi standard non polar	33892256
Rheidin B,1TBDMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4770.9	Semi standard non polar	33892256
Rheidin B,1TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4827.0	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	4906.8	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4848.8	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4807.6	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4866.0	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4948.8	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	4975.3	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4881.2	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4929.0	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	4931.8	Semi standard non polar	33892256
Rheidin B,2TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4930.4	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	4937.0	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4961.7	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4949.1	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5037.9	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4858.9	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4940.6	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4978.6	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5003.1	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5023.0	Semi standard non polar	33892256
Rheidin B,3TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4914.8	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 - Rheidin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0043-0130900000-9d64f30f3688c5a16fea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rheidin B GC-MS (2 TMS) - 70eV, Positive	splash10-007c-2112059000-9c2f3e6aec14a01b8e50	2017-10-06	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 - Rheidin B 10V, Positive-QTOF	splash10-0a4l-0000960000-3ff6ec191accfb547d5f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 20V, Positive-QTOF	splash10-01vp-0221910000-39232e8d2b9d2f48dba2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 40V, Positive-QTOF	splash10-006t-0433900000-198f78e02c58aebc7695	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 10V, Negative-QTOF	splash10-0a4i-0000590000-ba6960427bd5073ae27a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 20V, Negative-QTOF	splash10-08fr-0000940000-46834ec1901c33559ef1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 40V, Negative-QTOF	splash10-01pd-1004900000-c95a23a20ba6646712f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 10V, Positive-QTOF	splash10-0a4l-0000590000-9c333959c53c6f832650	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 20V, Positive-QTOF	splash10-0a4l-0000590000-eb8181d95dad160a4368	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 40V, Positive-QTOF	splash10-01ql-1012900000-ac07234c6d499e2ce119	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 10V, Negative-QTOF	splash10-0a4i-0000290000-36cbfee3120a657fb13c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 20V, Negative-QTOF	splash10-0a4i-0000490000-3bfd10a7ec99d6634ab9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rheidin B 40V, Negative-QTOF	splash10-0002-0000910000-622f7de545bb5679b154	2021-09-22	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

FDB017886

KNApSAcK ID

Not Available

Chemspider ID

4478878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320958

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 Rheidin B (HMDB0038509)

MOL for HMDB0038509 (Rheidin B)

3D MOL for HMDB0038509 (Rheidin B)

3D SDF for HMDB0038509 (Rheidin B)

3D-SDF for HMDB0038509 (Rheidin B)

PDB for HMDB0038509 (Rheidin B)

3D PDB for HMDB0038509 (Rheidin B)

SMILES for HMDB0038509 (Rheidin B)

INCHI for HMDB0038509 (Rheidin B)

Structure for HMDB0038509 (Rheidin B)

3D Structure for HMDB0038509 (Rheidin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra