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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:04:01 UTC

Update Date

2021-09-26 23:00:30 UTC

HMDB ID

HMDB0249552

Secondary Accession Numbers

None

Metabolite Identification

Common Name

C.I. Fluorescent brightening agent 28

Description

4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid, also known as c.i. fluorescent brightening agent 28 or calcofluor M2R, belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Based on a literature review a significant number of articles have been published on 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). C.i. fluorescent brightening agent 28 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically C.I. Fluorescent brightening agent 28 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112106042D          

 64 69  0  0  0  0            999 V2000
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6078    2.0625    0.0000 O   0  0  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 28 25  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 31 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  2  0  0  0  0
 57 60  1  0  0  0  0
 24 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  2  0  0  0  0
 61 64  1  0  0  0  0
M  END

HMDB0249552
     RDKit          3D
C.I. Fluorescent brightening agent 28
108113  0  0  0  0  0  0  0  0999 V2000
    3.2881   -1.5484    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -0.6602    0.8706 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6229   -1.4703   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.5561    2.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.8437    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.8593    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.9950   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    2.0841   -0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.0488   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594    1.3189   -0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316    0.4409   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8955    0.7076   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487    1.9493   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    2.0815   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    3.2571   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6824    4.3751   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3273    4.3019   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279    3.0852   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -0.8261    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -1.1358    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -2.4755    0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -2.9368    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7283   -4.0027    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280   -5.0854    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -3.3048   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -2.4825   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -3.2939   -2.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -0.1914    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    3.1553   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    3.1368   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    1.9610    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    2.0431    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    1.2186    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.5860    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.6290    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.7139    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    1.7751    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    1.9593   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766    0.9519    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -0.3132    0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284   -1.2893    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0577   -2.5736    0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -3.7189    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1784   -3.6693    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9319   -4.8160    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3387   -6.0429    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9984   -6.1484    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799   -4.9935    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8165   -0.9366    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1729    0.3450    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5429    0.6834   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4956   -0.1960   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9744   -1.4530   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0366   -1.2341   -2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0571    1.9550    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0537    2.8556    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7636    4.0225    1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2003    1.2259   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    2.7125   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    2.6424   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    3.9443   -1.3118 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4344    4.6786   -2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    3.3543   -2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    5.0283   -0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -1.2439    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.0481    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    3.0375   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6044   -0.0820   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4621    1.1928   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168    3.3253   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1516    5.2933   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7254    5.1698   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    3.1069   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -3.4000    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -2.0985    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158   -3.6580    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582   -4.3747    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8990   -5.8978    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -3.7466    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -4.1689   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -2.0770   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -1.6915   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266   -4.1892   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    4.0501   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    4.0276   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    3.1264    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    0.1542    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.2432    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -0.0558    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    2.9309   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -2.7318    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7111   -2.7456    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9170   -6.9373    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5290   -7.1386    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -5.0798    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1868    0.3277   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1831   -0.5154    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8595   -1.9864   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5427   -2.1802   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1471   -2.0009   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5848    2.4910   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7899    1.6839    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652    2.4862    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3546    3.2481    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1183    4.7422    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    3.5626   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    5.5420   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  2  0
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 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 20 28  2  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  0
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 56104  1  0
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 57106  1  0
 59107  1  0
 64108  1  0
M  END


  Mrv1652309112106042D          

 64 69  0  0  0  0            999 V2000
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6078    2.0625    0.0000 O   0  0  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 28 25  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 31 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  2  0  0  0  0
 57 60  1  0  0  0  0
 24 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  2  0  0  0  0
 61 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249552

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN(CCO)C1=NC(NC2=CC=CC=C2)=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(NC5=CC=CC=C5)=N4)N(CCO)CCO)C=C3)S(O)(=O)=O)C=C2)S(O)(=O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)

> <INCHI_KEY>
CNGYZEMWVAWWOB-UHFFFAOYSA-N

> <FORMULA>
C40H44N12O10S2

> <MOLECULAR_WEIGHT>
916.99

> <EXACT_MASS>
916.274478013

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
95.60792325780997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]ethenyl}benzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
-0.5389614140971137

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.949155538319543

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.372041864235211

> <JCHEM_PKA_STRONGEST_BASIC>
5.074923245838978

> <JCHEM_POLAR_SURFACE_AREA>
321.59999999999997

> <JCHEM_REFRACTIVITY>
243.33219999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcofluor white m2r

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249552
     RDKit          3D
C.I. Fluorescent brightening agent 28
108113  0  0  0  0  0  0  0  0999 V2000
    3.2881   -1.5484    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -0.6602    0.8706 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6229   -1.4703   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.5561    2.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.8437    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.8593    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.9950   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    2.0841   -0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.0488   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594    1.3189   -0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316    0.4409   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8955    0.7076   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487    1.9493   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    2.0815   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    3.2571   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6824    4.3751   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3273    4.3019   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279    3.0852   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -0.8261    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -1.1358    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -2.4755    0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -2.9368    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7283   -4.0027    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280   -5.0854    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -3.3048   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -2.4825   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -3.2939   -2.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -0.1914    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    3.1553   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    3.1368   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    1.9610    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    2.0431    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    1.2186    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.5860    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.6290    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.7139    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    1.7751    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    1.9593   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766    0.9519    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -0.3132    0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284   -1.2893    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0577   -2.5736    0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -3.7189    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1784   -3.6693    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9319   -4.8160    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3387   -6.0429    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9984   -6.1484    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799   -4.9935    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8165   -0.9366    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1729    0.3450    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5429    0.6834   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4956   -0.1960   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9744   -1.4530   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0366   -1.2341   -2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0571    1.9550    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0537    2.8556    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7636    4.0225    1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2003    1.2259   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    2.7125   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    2.6424   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    3.9443   -1.3118 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4344    4.6786   -2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    3.3543   -2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    5.0283   -0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -1.2439    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.0481    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    3.0375   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6044   -0.0820   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4621    1.1928   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168    3.3253   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1516    5.2933   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7254    5.1698   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    3.1069   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -3.4000    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -2.0985    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158   -3.6580    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582   -4.3747    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8990   -5.8978    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -3.7466    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -4.1689   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -2.0770   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -1.6915   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266   -4.1892   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    4.0501   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    4.0276   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    3.1264    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    0.1542    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.2432    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -0.0558    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    2.9309   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -2.7318    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7111   -2.7456    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9712   -4.7786    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9170   -6.9373    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5290   -7.1386    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -5.0798    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1868    0.3277   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1831   -0.5154    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8595   -1.9864   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5427   -2.1802   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1471   -2.0009   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5848    2.4910   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7899    1.6839    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652    2.4862    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3546    3.2481    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1183    4.7422    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    3.5626   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    5.5420   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      25.340  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      26.674  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      29.341  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      28.007  -5.390   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      30.675  -5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.341  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.342  -2.310   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      28.007  -0.770   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.343   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.677   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      40.010   4.620   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      38.677   6.930   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      38.677   8.470   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      40.010   9.240   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      41.344   8.470   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      41.344   6.930   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      42.678   9.240   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      44.011   8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.345   9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.679   8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.345   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      37.343   9.240   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.677  11.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      38.677  13.090   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      34.676   6.160   0.000  0.00  0.00           O+0
HETATM   57  S   UNK     0      37.343   0.000   0.000  0.00  0.00           S+0
HETATM   58  O   UNK     0      38.883   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      35.803   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      37.343  -1.540   0.000  0.00  0.00           O+0
HETATM   61  S   UNK     0      30.675   3.850   0.000  0.00  0.00           S+0
HETATM   62  O   UNK     0      30.675   5.390   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      32.215   3.850   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      29.135   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   61                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   57                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   39   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   50   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   31   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57                                                            
CONECT   61   24   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

COMPND    HMDB0249552
HETATM    1  O1  UNL     1       3.288  -1.548   1.428  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.117  -0.660   0.871  1.00  0.00           S  
HETATM    3  O2  UNL     1       1.623  -1.470  -0.274  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.097  -0.556   2.174  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.816   0.844   0.375  1.00  0.00           C  
HETATM    6  C2  UNL     1       4.236   0.859   0.267  1.00  0.00           C  
HETATM    7  C3  UNL     1       4.900   1.995  -0.098  1.00  0.00           C  
HETATM    8  N1  UNL     1       6.303   2.084  -0.249  1.00  0.00           N  
HETATM    9  C4  UNL     1       7.224   1.049  -0.085  1.00  0.00           C  
HETATM   10  N2  UNL     1       8.559   1.319  -0.289  1.00  0.00           N  
HETATM   11  C5  UNL     1       9.532   0.441  -0.166  1.00  0.00           C  
HETATM   12  N3  UNL     1      10.896   0.708  -0.371  1.00  0.00           N  
HETATM   13  C6  UNL     1      11.449   1.949  -0.741  1.00  0.00           C  
HETATM   14  C7  UNL     1      12.838   2.081  -0.883  1.00  0.00           C  
HETATM   15  C8  UNL     1      13.441   3.257  -1.244  1.00  0.00           C  
HETATM   16  C9  UNL     1      12.682   4.375  -1.486  1.00  0.00           C  
HETATM   17  C10 UNL     1      11.327   4.302  -1.361  1.00  0.00           C  
HETATM   18  C11 UNL     1      10.728   3.085  -0.990  1.00  0.00           C  
HETATM   19  N4  UNL     1       9.165  -0.826   0.192  1.00  0.00           N  
HETATM   20  C12 UNL     1       7.876  -1.136   0.402  1.00  0.00           C  
HETATM   21  N5  UNL     1       7.485  -2.475   0.781  1.00  0.00           N  
HETATM   22  C13 UNL     1       7.696  -2.937   2.124  1.00  0.00           C  
HETATM   23  C14 UNL     1       8.728  -4.003   2.166  1.00  0.00           C  
HETATM   24  O4  UNL     1       8.328  -5.085   1.403  1.00  0.00           O  
HETATM   25  C15 UNL     1       6.879  -3.305  -0.237  1.00  0.00           C  
HETATM   26  C16 UNL     1       6.657  -2.483  -1.514  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.067  -3.294  -2.495  1.00  0.00           O  
HETATM   28  N6  UNL     1       6.942  -0.191   0.258  1.00  0.00           N  
HETATM   29  C17 UNL     1       4.162   3.155  -0.367  1.00  0.00           C  
HETATM   30  C18 UNL     1       2.809   3.137  -0.264  1.00  0.00           C  
HETATM   31  C19 UNL     1       2.090   1.961   0.114  1.00  0.00           C  
HETATM   32  C20 UNL     1       0.662   2.043   0.113  1.00  0.00           C  
HETATM   33  C21 UNL     1      -0.308   1.219   0.121  1.00  0.00           C  
HETATM   34  C22 UNL     1      -1.723   1.586   0.108  1.00  0.00           C  
HETATM   35  C23 UNL     1      -2.583   0.629   0.686  1.00  0.00           C  
HETATM   36  C24 UNL     1      -3.943   0.714   0.654  1.00  0.00           C  
HETATM   37  C25 UNL     1      -4.530   1.775   0.031  1.00  0.00           C  
HETATM   38  N7  UNL     1      -5.929   1.959  -0.094  1.00  0.00           N  
HETATM   39  C26 UNL     1      -6.877   0.952   0.067  1.00  0.00           C  
HETATM   40  N8  UNL     1      -6.586  -0.313   0.351  1.00  0.00           N  
HETATM   41  C27 UNL     1      -7.528  -1.289   0.504  1.00  0.00           C  
HETATM   42  N9  UNL     1      -7.058  -2.574   0.800  1.00  0.00           N  
HETATM   43  C28 UNL     1      -7.847  -3.719   1.038  1.00  0.00           C  
HETATM   44  C29 UNL     1      -9.178  -3.669   1.380  1.00  0.00           C  
HETATM   45  C30 UNL     1      -9.932  -4.816   1.596  1.00  0.00           C  
HETATM   46  C31 UNL     1      -9.339  -6.043   1.466  1.00  0.00           C  
HETATM   47  C32 UNL     1      -7.998  -6.148   1.123  1.00  0.00           C  
HETATM   48  C33 UNL     1      -7.280  -4.994   0.916  1.00  0.00           C  
HETATM   49  N10 UNL     1      -8.817  -0.937   0.353  1.00  0.00           N  
HETATM   50  C34 UNL     1      -9.173   0.345   0.060  1.00  0.00           C  
HETATM   51  N11 UNL     1     -10.543   0.683  -0.120  1.00  0.00           N  
HETATM   52  C35 UNL     1     -11.496  -0.196  -0.723  1.00  0.00           C  
HETATM   53  C36 UNL     1     -10.974  -1.453  -1.318  1.00  0.00           C  
HETATM   54  O6  UNL     1     -10.037  -1.234  -2.343  1.00  0.00           O  
HETATM   55  C37 UNL     1     -11.057   1.955   0.351  1.00  0.00           C  
HETATM   56  C38 UNL     1     -10.054   2.856   0.969  1.00  0.00           C  
HETATM   57  O7  UNL     1     -10.764   4.023   1.359  1.00  0.00           O  
HETATM   58  N12 UNL     1      -8.200   1.226  -0.068  1.00  0.00           N  
HETATM   59  C39 UNL     1      -3.680   2.712  -0.536  1.00  0.00           C  
HETATM   60  C40 UNL     1      -2.278   2.642  -0.512  1.00  0.00           C  
HETATM   61  S2  UNL     1      -1.453   3.944  -1.312  1.00  0.00           S  
HETATM   62  O8  UNL     1      -2.434   4.679  -2.217  1.00  0.00           O  
HETATM   63  O9  UNL     1      -0.361   3.354  -2.190  1.00  0.00           O  
HETATM   64  O10 UNL     1      -0.812   5.028  -0.255  1.00  0.00           O  
HETATM   65  H1  UNL     1       0.412  -1.244   2.216  1.00  0.00           H  
HETATM   66  H2  UNL     1       4.771  -0.048   0.477  1.00  0.00           H  
HETATM   67  H3  UNL     1       6.719   3.037  -0.516  1.00  0.00           H  
HETATM   68  H4  UNL     1      11.604  -0.082  -0.244  1.00  0.00           H  
HETATM   69  H5  UNL     1      13.462   1.193  -0.695  1.00  0.00           H  
HETATM   70  H6  UNL     1      14.517   3.325  -1.346  1.00  0.00           H  
HETATM   71  H7  UNL     1      13.152   5.293  -1.768  1.00  0.00           H  
HETATM   72  H8  UNL     1      10.725   5.170  -1.545  1.00  0.00           H  
HETATM   73  H9  UNL     1       9.664   3.107  -0.914  1.00  0.00           H  
HETATM   74  H10 UNL     1       6.722  -3.400   2.455  1.00  0.00           H  
HETATM   75  H11 UNL     1       7.894  -2.099   2.832  1.00  0.00           H  
HETATM   76  H12 UNL     1       9.716  -3.658   1.776  1.00  0.00           H  
HETATM   77  H13 UNL     1       8.858  -4.375   3.225  1.00  0.00           H  
HETATM   78  H14 UNL     1       8.899  -5.898   1.541  1.00  0.00           H  
HETATM   79  H15 UNL     1       5.929  -3.747   0.076  1.00  0.00           H  
HETATM   80  H16 UNL     1       7.560  -4.169  -0.527  1.00  0.00           H  
HETATM   81  H17 UNL     1       7.636  -2.077  -1.820  1.00  0.00           H  
HETATM   82  H18 UNL     1       5.915  -1.692  -1.267  1.00  0.00           H  
HETATM   83  H19 UNL     1       5.827  -4.189  -2.142  1.00  0.00           H  
HETATM   84  H20 UNL     1       4.678   4.050  -0.654  1.00  0.00           H  
HETATM   85  H21 UNL     1       2.203   4.028  -0.473  1.00  0.00           H  
HETATM   86  H22 UNL     1       0.325   3.126   0.252  1.00  0.00           H  
HETATM   87  H23 UNL     1      -0.098   0.154   0.085  1.00  0.00           H  
HETATM   88  H24 UNL     1      -2.144  -0.243   1.203  1.00  0.00           H  
HETATM   89  H25 UNL     1      -4.564  -0.056   1.141  1.00  0.00           H  
HETATM   90  H26 UNL     1      -6.287   2.931  -0.325  1.00  0.00           H  
HETATM   91  H27 UNL     1      -6.010  -2.732   0.860  1.00  0.00           H  
HETATM   92  H28 UNL     1      -9.711  -2.746   1.509  1.00  0.00           H  
HETATM   93  H29 UNL     1     -10.971  -4.779   1.863  1.00  0.00           H  
HETATM   94  H30 UNL     1      -9.917  -6.937   1.632  1.00  0.00           H  
HETATM   95  H31 UNL     1      -7.529  -7.139   1.019  1.00  0.00           H  
HETATM   96  H32 UNL     1      -6.236  -5.080   0.651  1.00  0.00           H  
HETATM   97  H33 UNL     1     -12.187   0.328  -1.424  1.00  0.00           H  
HETATM   98  H34 UNL     1     -12.183  -0.515   0.127  1.00  0.00           H  
HETATM   99  H35 UNL     1     -11.860  -1.986  -1.781  1.00  0.00           H  
HETATM  100  H36 UNL     1     -10.543  -2.180  -0.625  1.00  0.00           H  
HETATM  101  H37 UNL     1     -10.147  -2.001  -2.976  1.00  0.00           H  
HETATM  102  H38 UNL     1     -11.585   2.491  -0.440  1.00  0.00           H  
HETATM  103  H39 UNL     1     -11.790   1.684   1.162  1.00  0.00           H  
HETATM  104  H40 UNL     1      -9.565   2.486   1.869  1.00  0.00           H  
HETATM  105  H41 UNL     1      -9.355   3.248   0.182  1.00  0.00           H  
HETATM  106  H42 UNL     1     -10.118   4.742   1.609  1.00  0.00           H  
HETATM  107  H43 UNL     1      -4.173   3.563  -1.032  1.00  0.00           H  
HETATM  108  H44 UNL     1      -0.049   5.542  -0.581  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   65
CONECT    5    6    6   31
CONECT    6    7   66
CONECT    7    8   29   29
CONECT    8    9   67
CONECT    9   10   10   28
CONECT   10   11
CONECT   11   12   19   19
CONECT   12   13   68
CONECT   13   14   14   18
CONECT   14   15   69
CONECT   15   16   16   70
CONECT   16   17   71
CONECT   17   18   18   72
CONECT   18   73
CONECT   19   20
CONECT   20   21   28   28
CONECT   21   22   25
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   83
CONECT   29   30   84
CONECT   30   31   31   85
CONECT   31   32
CONECT   32   33   33   86
CONECT   33   34   87
CONECT   34   35   35   60
CONECT   35   36   88
CONECT   36   37   37   89
CONECT   37   38   59
CONECT   38   39   90
CONECT   39   40   40   58
CONECT   40   41
CONECT   41   42   49   49
CONECT   42   43   91
CONECT   43   44   44   48
CONECT   44   45   92
CONECT   45   46   46   93
CONECT   46   47   94
CONECT   47   48   48   95
CONECT   48   96
CONECT   49   50
CONECT   50   51   58   58
CONECT   51   52   55
CONECT   52   53   97   98
CONECT   53   54   99  100
CONECT   54  101
CONECT   55   56  102  103
CONECT   56   57  104  105
CONECT   57  106
CONECT   59   60   60  107
CONECT   60   61
CONECT   61   62   62   63   63
CONECT   61   64
CONECT   64  108
END

HMDB0249552
     RDKit          3D
C.I. Fluorescent brightening agent 28
108113  0  0  0  0  0  0  0  0999 V2000
    3.2881   -1.5484    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -0.6602    0.8706 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6229   -1.4703   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.5561    2.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.8437    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.8593    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.9950   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    2.0841   -0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.0488   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594    1.3189   -0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316    0.4409   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8955    0.7076   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487    1.9493   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    2.0815   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    3.2571   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6824    4.3751   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3273    4.3019   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279    3.0852   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -0.8261    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -1.1358    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -2.4755    0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -2.9368    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7283   -4.0027    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280   -5.0854    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -3.3048   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -2.4825   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -3.2939   -2.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -0.1914    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    3.1553   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    3.1368   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    1.9610    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    2.0431    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    1.2186    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.5860    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.6290    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.7139    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    1.7751    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    1.9593   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766    0.9519    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -0.3132    0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284   -1.2893    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0577   -2.5736    0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -3.7189    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1784   -3.6693    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9319   -4.8160    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3387   -6.0429    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9984   -6.1484    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799   -4.9935    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8165   -0.9366    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1729    0.3450    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5429    0.6834   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4956   -0.1960   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9744   -1.4530   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0366   -1.2341   -2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0571    1.9550    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0537    2.8556    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7636    4.0225    1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2003    1.2259   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    2.7125   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    2.6424   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    3.9443   -1.3118 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4344    4.6786   -2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    3.3543   -2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    5.0283   -0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -1.2439    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.0481    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    3.0375   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6044   -0.0820   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4621    1.1928   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168    3.3253   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1516    5.2933   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7254    5.1698   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    3.1069   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -3.4000    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -2.0985    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158   -3.6580    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582   -4.3747    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8990   -5.8978    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -3.7466    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -4.1689   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -2.0770   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -1.6915   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266   -4.1892   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    4.0501   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    4.0276   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    3.1264    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    0.1542    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.2432    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -0.0558    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    2.9309   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -2.7318    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7111   -2.7456    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9712   -4.7786    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9170   -6.9373    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5290   -7.1386    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -5.0798    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1868    0.3277   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1831   -0.5154    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8595   -1.9864   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5427   -2.1802   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1471   -2.0009   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5848    2.4910   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7899    1.6839    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652    2.4862    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3546    3.2481    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1183    4.7422    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    3.5626   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    5.5420   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 20 28  2  0
  7 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 41 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 51 55  1  0
 55 56  1  0
 56 57  1  0
 50 58  2  0
 37 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 61 63  2  0
 61 64  1  0
 31  5  1  0
 60 34  1  0
 28  9  1  0
 58 39  1  0
 18 13  1  0
 48 43  1  0
  4 65  1  0
  6 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
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 29 84  1  0
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 52 98  1  0
 53 99  1  0
 53100  1  0
 54101  1  0
 55102  1  0
 55103  1  0
 56104  1  0
 56105  1  0
 57106  1  0
 59107  1  0
 64108  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,4'-Bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid	ChEBI
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonic acid	ChEBI
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-S-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid	ChEBI
C.I. fluorescent brightening agent 28	ChEBI
Calcofluor m2R	ChEBI
Calcofluor white m2R	ChEBI
4,4'-Bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonate	Generator
4,4'-Bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonic acid	Generator
4,4'-Bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate	Generator
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonate	Generator
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate	Generator
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid	Generator
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-S-triazin-2-yl)amino)-2,2'-stilbenedisulfonate	Generator
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-S-triazin-2-yl)amino)-2,2'-stilbenedisulphonate	Generator
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-S-triazin-2-yl)amino)-2,2'-stilbenedisulphonic acid	Generator
4,4'-Bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate	Generator
4,4'-Bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulphonate	Generator
4,4'-Bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulphonic acid	Generator

Chemical Formula

C₄₀H₄₄N₁₂O₁₀S₂

Average Molecular Weight

916.99

Monoisotopic Molecular Weight

916.274478013

IUPAC Name

5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]ethenyl}benzene-1-sulfonic acid

Traditional Name

calcofluor white m2r

CAS Registry Number

Not Available

SMILES

OCCN(CCO)C1=NC(NC2=CC=CC=C2)=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(NC5=CC=CC=C5)=N4)N(CCO)CCO)C=C3)S(O)(=O)=O)C=C2)S(O)(=O)=O)=N1

InChI Identifier

InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)

InChI Key

CNGYZEMWVAWWOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Styrene
Dialkylarylamine
Aniline or substituted anilines
Amino-1,3,5-triazine
Aminotriazine
N-aliphatic s-triazine
Triazine
Monocyclic benzene moiety
Benzenoid
1,3,5-triazine
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid
Organosulfonic acid or derivatives
Sulfonyl
Alkanolamine
Secondary amine
Azacycle
Organoheterocyclic compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organosulfonic acid (CHEBI:50010 )
1,3,5-triazines (CHEBI:50010 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	1.52	ALOGPS
logP	-0.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	5.07	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	321.6 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	243.33 m³·mol⁻¹	ChemAxon
Polarizability	95.61 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	279.308	30932474
DeepCCS	[M-H]-	277.28	30932474
DeepCCS	[M-2H]-	311.312	30932474
DeepCCS	[M+Na]+	285.734	30932474
AllCCS	[M+H]+	291.0	32859911
AllCCS	[M+H-H2O]+	291.3	32859911
AllCCS	[M+NH4]+	290.6	32859911
AllCCS	[M+Na]+	290.4	32859911
AllCCS	[M-H]-	271.5	32859911
AllCCS	[M+Na-2H]-	276.0	32859911
AllCCS	[M+HCOO]-	281.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Fluorescent brightening agent 28 10V, Positive-QTOF	splash10-014i-0000100029-3dbbb9d25c79dc1e3ab4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Fluorescent brightening agent 28 20V, Positive-QTOF	splash10-05mx-0000000592-051140c50046538004a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Fluorescent brightening agent 28 40V, Positive-QTOF	splash10-004i-0000000390-06fe1ea42fd219725f5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Fluorescent brightening agent 28 10V, Negative-QTOF	splash10-014i-0000000039-d2109570bcc1c6dff22b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Fluorescent brightening agent 28 20V, Negative-QTOF	splash10-0fw9-1000000090-583f05091e0fd1294258	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Fluorescent brightening agent 28 40V, Negative-QTOF	splash10-0r10-2100000291-d8f10ab74d7e337af798	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

39216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

50010

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for C.I. Fluorescent brightening agent 28 (HMDB0249552)

MOL for HMDB0249552 (C.I. Fluorescent brightening agent 28)

3D MOL for HMDB0249552 (C.I. Fluorescent brightening agent 28)

3D SDF for HMDB0249552 (C.I. Fluorescent brightening agent 28)

3D-SDF for HMDB0249552 (C.I. Fluorescent brightening agent 28)

PDB for HMDB0249552 (C.I. Fluorescent brightening agent 28)

3D PDB for HMDB0249552 (C.I. Fluorescent brightening agent 28)

SMILES for HMDB0249552 (C.I. Fluorescent brightening agent 28)

INCHI for HMDB0249552 (C.I. Fluorescent brightening agent 28)

Structure for HMDB0249552 (C.I. Fluorescent brightening agent 28)

3D Structure for HMDB0249552 (C.I. Fluorescent brightening agent 28)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra