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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:02 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031987

Secondary Accession Numbers

HMDB31987

Metabolite Identification

Common Name

Sulforhodamine B

Description

Sulforhodamine B belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on Sulforhodamine B.

Structure

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

  Mrv0541 03191307382D          

 38 41  0  0  0  0            999 V2000
   -2.7696   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -1.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -1.8857    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2316   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    3.0643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -0.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    1.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  2  0  0  0  0
  7 15  1  0  0  0  0
 18 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 31 36  2  0  0  0  0
 31 37  2  0  0  0  0
 31 38  1  0  0  0  0
M  CHG  2  26   1  38  -1
M  END

HMDB0031987
     RDKit          3D
Sulforhodamine B
 68 71  0  0  0  0  0  0  0  0999 V2000
    5.3375   -4.0279    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -2.5116    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.8649   -0.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.9816   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -1.2027   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.0972   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.2800   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.9704   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.3069    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9894    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    2.4315    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    3.1276    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    4.4993    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    5.2191    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    6.9861    0.3100 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.1817    7.4719    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    7.4401   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    7.6382    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    4.5343   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    3.1375   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    2.4172   -2.5180 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3800    3.5144   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.6076   -2.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.3937   -2.7145 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1803    0.2689    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.8934    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.1348    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.2635    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -1.9583    0.7178 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5964   -3.4019    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -4.0324   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -1.3145    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -1.4667   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.9017    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.1789    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -1.7601    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.0807    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -1.7414    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -4.4904    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -4.4257    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -4.3668   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -2.2694    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -2.1777    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -3.0409   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -1.5783   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829   -1.5217   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -1.4295   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -0.0976   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    0.7911   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    2.0578   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    2.5597    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    5.0533    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    8.2104    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    5.1452   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    1.9877    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    0.6744    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -3.7063    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -3.8825    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -4.4795   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -4.8930   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -3.3063   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581   -1.9143    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908   -0.2810    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828   -2.4186   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -1.1824   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5628   -0.6850   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -2.9902    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -2.8187    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  2  0
 15 17  2  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 10 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38  6  1  0
 37  9  1  0
 20 11  1  0
 35 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 13 52  1  0
 18 53  1  0
 19 54  1  0
 26 55  1  0
 27 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 38 68  1  0
M  CHG  2  24  -1  29   1
M  END

  Mrv0541 03191307382D          

 38 41  0  0  0  0            999 V2000
   -2.7696   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6262    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -1.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3407    3.0643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3407    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5007    1.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
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 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  2  0  0  0  0
  7 15  1  0  0  0  0
 18 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 31 36  2  0  0  0  0
 31 37  2  0  0  0  0
 31 38  1  0  0  0  0
M  CHG  2  26   1  38  -1
M  END
> <DATABASE_ID>
HMDB0031987

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)

> <INCHI_KEY>
IOOMXAQUNPWDLL-UHFFFAOYSA-N

> <FORMULA>
C27H30N2O7S2

> <MOLECULAR_WEIGHT>
558.666

> <EXACT_MASS>
558.149442704

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.811410921925685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-sulfobenzene-1-sulfonate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
1.2504811960529987

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.9553921497253715

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6820393622061625

> <JCHEM_PKA_STRONGEST_BASIC>
4.2296757903797895

> <JCHEM_POLAR_SURFACE_AREA>
127.04999999999998

> <JCHEM_REFRACTIVITY>
170.78720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulforhodamine B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031987
     RDKit          3D
Sulforhodamine B
 68 71  0  0  0  0  0  0  0  0999 V2000
    5.3375   -4.0279    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -2.5116    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.8649   -0.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.9816   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -1.2027   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.0972   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.2800   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.9704   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.3069    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9894    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    2.4315    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    3.1276    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    4.4993    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    5.2191    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    6.9861    0.3100 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.1817    7.4719    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    7.4401   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    7.6382    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    4.5343   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    3.1375   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    2.4172   -2.5180 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3800    3.5144   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.6076   -2.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.3937   -2.7145 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1803    0.2689    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.8934    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.1348    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.2635    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -1.9583    0.7178 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5964   -3.4019    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -4.0324   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -1.3145    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -1.4667   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.9017    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.1789    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -1.7601    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.0807    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -1.7414    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -4.4904    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -4.4257    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -4.3668   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -2.2694    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -2.1777    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -3.0409   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -1.5783   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829   -1.5217   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -1.4295   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -0.0976   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    0.7911   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    2.0578   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    2.5597    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    5.0533    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    8.2104    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    5.1452   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    1.9877    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    0.6744    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -3.7063    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -3.8825    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -4.4795   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -4.8930   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -3.3063   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581   -1.9143    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908   -0.2810    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828   -2.4186   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -1.1824   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5628   -0.6850   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -2.9902    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -2.8187    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  2  0
 15 17  2  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 10 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38  6  1  0
 37  9  1  0
 20 11  1  0
 35 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 13 52  1  0
 18 53  1  0
 19 54  1  0
 26 55  1  0
 27 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 38 68  1  0
M  CHG  2  24  -1  29   1
M  END

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  C   UNK     0      -5.170  -0.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.504  -1.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.504  -2.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.170  -3.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.836  -2.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.836  -1.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.503  -0.440   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.503  -3.520   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.169  -2.750   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.169  -1.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.165  -0.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.165  -3.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.498  -2.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.498  -1.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.503   1.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.503   4.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.836   3.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.836   1.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.169   1.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.169   3.410   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -7.837  -3.520   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -7.837  -5.060   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.171  -5.830   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.171  -2.750   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.505  -3.520   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.832  -3.520   0.000  0.00  0.00           N+1
HETATM   27  C   UNK     0       4.166  -2.750   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.499  -3.520   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.832  -5.060   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.166  -5.830   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0       0.165   1.100   0.000  0.00  0.00           S+0
HETATM   32  S   UNK     0      -2.503   5.720   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      -0.963   5.720   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.043   5.720   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.503   7.260   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.605  -0.234   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.935   2.434   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.498   0.330   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   15                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    7   11    9                                                  
CONECT   11   10   14                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   11                                                       
CONECT   15    7   18   19                                                  
CONECT   16   17   20   32                                                  
CONECT   17   16   18                                                       
CONECT   18   15   17                                                       
CONECT   19   15   20   31                                                  
CONECT   20   19   16                                                       
CONECT   21    3   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   13   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29                                                            
CONECT   31   19   36   37   38                                             
CONECT   32   16   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   31                                                            
CONECT   38   31                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0031987
HETATM    1  C1  UNL     1       5.337  -4.028   0.783  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.421  -2.512   0.908  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.809  -1.865  -0.227  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.440  -1.982  -1.520  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.738  -1.203  -1.482  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.589  -1.097  -0.113  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.599   0.280  -0.127  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.394   0.970  -0.017  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.191   0.307   0.107  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.008   0.989   0.211  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.046   2.432   0.219  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.007   3.128   1.423  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.070   4.499   1.483  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.176   5.219   0.314  1.00  0.00           C  
HETATM   15  S1  UNL     1      -0.283   6.986   0.310  1.00  0.00           S  
HETATM   16  O1  UNL     1      -1.182   7.472   1.390  1.00  0.00           O  
HETATM   17  O2  UNL     1      -0.811   7.440  -1.036  1.00  0.00           O  
HETATM   18  O3  UNL     1       1.262   7.638   0.446  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.215   4.534  -0.866  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.152   3.137  -0.951  1.00  0.00           C  
HETATM   21  S2  UNL     1      -0.219   2.417  -2.518  1.00  0.00           S  
HETATM   22  O4  UNL     1      -0.380   3.514  -3.563  1.00  0.00           O  
HETATM   23  O5  UNL     1       1.015   1.608  -2.843  1.00  0.00           O  
HETATM   24  O6  UNL     1      -1.525   1.394  -2.714  1.00  0.00           O1-
HETATM   25  C16 UNL     1      -1.180   0.269   0.333  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.386   0.893   0.444  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.527   0.135   0.568  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.526  -1.264   0.588  1.00  0.00           C  
HETATM   29  N2  UNL     1      -4.605  -1.958   0.718  1.00  0.00           N1+
HETATM   30  C20 UNL     1      -4.596  -3.402   0.739  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.172  -4.032  -0.502  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.898  -1.315   0.821  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.752  -1.467  -0.404  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.313  -1.902   0.474  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.135  -1.179   0.347  1.00  0.00           C  
HETATM   36  O7  UNL     1       0.031  -1.760   0.241  1.00  0.00           O  
HETATM   37  C26 UNL     1       1.156  -1.081   0.124  1.00  0.00           C  
HETATM   38  C27 UNL     1       2.378  -1.741   0.011  1.00  0.00           C  
HETATM   39  H1  UNL     1       6.193  -4.490   1.284  1.00  0.00           H  
HETATM   40  H2  UNL     1       4.402  -4.426   1.211  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.366  -4.367  -0.278  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.768  -2.269   1.793  1.00  0.00           H  
HETATM   43  H5  UNL     1       6.440  -2.178   1.140  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.673  -3.041  -1.798  1.00  0.00           H  
HETATM   45  H7  UNL     1       4.769  -1.578  -2.319  1.00  0.00           H  
HETATM   46  H8  UNL     1       7.383  -1.522  -2.331  1.00  0.00           H  
HETATM   47  H9  UNL     1       7.262  -1.429  -0.534  1.00  0.00           H  
HETATM   48  H10 UNL     1       6.509  -0.098  -1.567  1.00  0.00           H  
HETATM   49  H11 UNL     1       4.548   0.791  -0.222  1.00  0.00           H  
HETATM   50  H12 UNL     1       2.374   2.058  -0.022  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.080   2.560   2.331  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.039   5.053   2.418  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.275   8.210   1.265  1.00  0.00           H  
HETATM   54  H16 UNL     1      -0.300   5.145  -1.777  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.416   1.988   0.430  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.471   0.674   0.645  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.254  -3.706   1.641  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.651  -3.882   0.979  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.161  -4.479  -0.262  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.528  -4.893  -0.849  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.170  -3.306  -1.327  1.00  0.00           H  
HETATM   62  H24 UNL     1      -6.458  -1.914   1.633  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.891  -0.281   1.156  1.00  0.00           H  
HETATM   64  H26 UNL     1      -7.283  -2.419  -0.499  1.00  0.00           H  
HETATM   65  H27 UNL     1      -6.227  -1.182  -1.350  1.00  0.00           H  
HETATM   66  H28 UNL     1      -7.563  -0.685  -0.300  1.00  0.00           H  
HETATM   67  H29 UNL     1      -2.219  -2.990   0.469  1.00  0.00           H  
HETATM   68  H30 UNL     1       2.377  -2.819   0.022  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4    6
CONECT    4    5   44   45
CONECT    5   46   47   48
CONECT    6    7    7   38
CONECT    7    8   49
CONECT    8    9    9   50
CONECT    9   10   37
CONECT   10   11   25   25
CONECT   11   12   12   20
CONECT   12   13   51
CONECT   13   14   14   52
CONECT   14   15   19
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   53
CONECT   19   20   20   54
CONECT   20   21
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   25   26   35
CONECT   26   27   27   55
CONECT   27   28   56
CONECT   28   29   29   34
CONECT   29   30   32
CONECT   30   31   57   58
CONECT   31   59   60   61
CONECT   32   33   62   63
CONECT   33   64   65   66
CONECT   34   35   35   67
CONECT   35   36
CONECT   36   37
CONECT   37   38   38
CONECT   38   68
END

HMDB0031987
     RDKit          3D
Sulforhodamine B
 68 71  0  0  0  0  0  0  0  0999 V2000
    5.3375   -4.0279    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -2.5116    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.8649   -0.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.9816   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -1.2027   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.0972   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.2800   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.9704   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.3069    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9894    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    2.4315    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    3.1276    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    4.4993    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    5.2191    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    6.9861    0.3100 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.1817    7.4719    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    7.4401   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    7.6382    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    4.5343   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    3.1375   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    2.4172   -2.5180 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3800    3.5144   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.6076   -2.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.3937   -2.7145 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1803    0.2689    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.8934    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.1348    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.2635    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -1.9583    0.7178 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5964   -3.4019    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -4.0324   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -1.3145    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -1.4667   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.9017    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.1789    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -1.7601    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.0807    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -1.7414    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -4.4904    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -4.4257    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -4.3668   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -2.2694    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -2.1777    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -3.0409   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -1.5783   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829   -1.5217   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -1.4295   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -0.0976   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    0.7911   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    2.0578   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    2.5597    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    5.0533    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    8.2104    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    5.1452   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    1.9877    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    0.6744    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -3.7063    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -3.8825    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -4.4795   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -4.8930   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -3.3063   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581   -1.9143    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908   -0.2810    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828   -2.4186   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -1.1824   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5628   -0.6850   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -2.9902    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -2.8187    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  2  0
 15 17  2  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 10 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38  6  1  0
 37  9  1  0
 20 11  1  0
 35 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 13 52  1  0
 18 53  1  0
 19 54  1  0
 26 55  1  0
 27 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 38 68  1  0
M  CHG  2  24  -1  29   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulphorhodamine b	Generator
3,6-Bis(diethylamino)-9-(2,4-disulfophenyl)xanthylium hydroxide inner salt, 9ci	HMDB
3520-42-1 (SODIUM salt)	HMDB
C.I. 45100	HMDB
C.I. acid red 52	HMDB
FOOD Color red no. 106	HMDB
FOOD Red 106	HMDB
Kayaku acid rhodamine BH	HMDB
Kiton rhodamine b	HMDB
Lissamine rhodamine b	HMDB
Sulforhodamine b, acid form	HMDB
[6-(diethylamino)-9-(2,4-Disulfophenyl)-3H-xanthen-3-ylidene]diethylammonium, 8ci	HMDB
Acid red	MeSH, HMDB
Lissamine rhodamine b, sodium salt	MeSH, HMDB
Acid red, isoxanthene	MeSH, HMDB
erio acid red	MeSH, HMDB
Caries check	MeSH, HMDB
Kiton red S	MeSH, HMDB
Sulforodamine b	MeSH, HMDB
3,6-Bis(diethylamino)-9-(4-sulphO-2-sulphonatophenyl)-10λ⁴-xanthen-10-ylium	Generator
Sulforhodamine b	MeSH

Chemical Formula

C₂₇H₃₀N₂O₇S₂

Average Molecular Weight

558.666

Monoisotopic Molecular Weight

558.149442704

IUPAC Name

2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-sulfobenzene-1-sulfonate

Traditional Name

sulforhodamine B

CAS Registry Number

2609-88-3

SMILES

CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC

InChI Identifier

InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)

InChI Key

IOOMXAQUNPWDLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Monocyclic benzene moiety
Benzenoid
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Heteroaromatic compound
Tertiary amine
Oxacycle
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031987)
Cytoplasm (HMDB: HMDB0031987)

Source

Endogenous

Endogenous (HMDB: HMDB0031987)

Exogenous

Food

Food (HMDB: HMDB0031987)

Exogenous (HMDB: HMDB0031987)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Dye (HMDB: HMDB0031987)

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	0.0014 g/L	ALOGPS
logP	0.34	ALOGPS
logP	1.25	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	4.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	127.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.79 m³·mol⁻¹	ChemAxon
Polarizability	58.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.26	30932474
DeepCCS	[M-H]-	214.435	30932474
DeepCCS	[M-2H]-	247.676	30932474
DeepCCS	[M+Na]+	222.576	30932474
AllCCS	[M+H]+	224.5	32859911
AllCCS	[M+H-H2O]+	222.8	32859911
AllCCS	[M+NH4]+	226.0	32859911
AllCCS	[M+Na]+	226.4	32859911
AllCCS	[M-H]-	217.7	32859911
AllCCS	[M+Na-2H]-	219.2	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulforhodamine B	CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC	7406.1	Standard polar	33892256
Sulforhodamine B	CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC	3473.8	Standard non polar	33892256
Sulforhodamine B	CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC	4578.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulforhodamine B,1TMS,isomer #1	CCN(CC)C1=CC=C2C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3S(=O)(=O)[O-])=C3C=CC(=[N+](CC)CC)C=C3OC2=C1	4654.7	Semi standard non polar	33892256
Sulforhodamine B,1TMS,isomer #1	CCN(CC)C1=CC=C2C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3S(=O)(=O)[O-])=C3C=CC(=[N+](CC)CC)C=C3OC2=C1	4516.9	Standard non polar	33892256
Sulforhodamine B,1TBDMS,isomer #1	CCN(CC)C1=CC=C2C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3S(=O)(=O)[O-])=C3C=CC(=[N+](CC)CC)C=C3OC2=C1	4864.8	Semi standard non polar	33892256
Sulforhodamine B,1TBDMS,isomer #1	CCN(CC)C1=CC=C2C(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3S(=O)(=O)[O-])=C3C=CC(=[N+](CC)CC)C=C3OC2=C1	4769.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforhodamine B GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0100960000-5c21ae393cbe1920cc91	2017-09-01	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 - Sulforhodamine B 10V, Positive-QTOF	splash10-0a4i-0000090000-99b0dee57d244b89479e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 20V, Positive-QTOF	splash10-0a4i-0000090000-b0132be17b64ed0b6dc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 40V, Positive-QTOF	splash10-004i-0002900000-0e36b655dc38b82a845c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 10V, Negative-QTOF	splash10-0a4i-0000090000-9c6b9b74546d166d499d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 20V, Negative-QTOF	splash10-0a4i-1000090000-3f74c2ce0806a211ab7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 40V, Negative-QTOF	splash10-001l-9000020000-89cc774b98ea6699de3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 10V, Negative-QTOF	splash10-0a4i-0000090000-429ef03f1d84ed3bf650	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 20V, Negative-QTOF	splash10-0002-0000960000-0898205f4730c8e9981f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 40V, Negative-QTOF	splash10-001i-3100930000-2dd7635ebf884bfabd5c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 10V, Positive-QTOF	splash10-0a4i-0000090000-57304a8bcbf1109b567b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 20V, Positive-QTOF	splash10-0a4i-0000090000-2eebea61fe7dcf7cdac9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforhodamine B 40V, Positive-QTOF	splash10-1000-0003970000-8a24b2610ab9d137076b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008680

KNApSAcK ID

Not Available

Chemspider ID

58690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulforhodamine B

METLIN ID

Not Available

PubChem Compound

65191

PDB ID

Not Available

ChEBI ID

52101

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 Sulforhodamine B (HMDB0031987)

MOL for HMDB0031987 (Sulforhodamine B)

3D MOL for HMDB0031987 (Sulforhodamine B)

3D SDF for HMDB0031987 (Sulforhodamine B)

3D-SDF for HMDB0031987 (Sulforhodamine B)

PDB for HMDB0031987 (Sulforhodamine B)

3D PDB for HMDB0031987 (Sulforhodamine B)

SMILES for HMDB0031987 (Sulforhodamine B)

INCHI for HMDB0031987 (Sulforhodamine B)

Structure for HMDB0031987 (Sulforhodamine B)

3D Structure for HMDB0031987 (Sulforhodamine B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra