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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:56:03 UTC

Update Date

2021-09-26 23:02:31 UTC

HMDB ID

HMDB0250826

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,5-Diaminofluorescein

Description

5,6-diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one 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 5,6-diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,5-diaminofluorescein is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,5-Diaminofluorescein 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


  Mrv1652309112109562D          

 27 31  0  0  0  0            999 V2000
    4.3232    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -1.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    0.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.7738    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0250826
     RDKit          3D
4,5-Diaminofluorescein
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.3700   -0.8742   -2.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.5795   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.3589   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.6631    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    0.0197   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -0.9254   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -1.2242   -1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -2.2004   -3.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    0.5318    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.4868    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5975    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    2.3629    1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    1.3236    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.3752   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    3.1336   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    2.9020   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    3.6418   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    1.8744   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.0666    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    0.0552    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.7102    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.7582    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.5583    3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -3.5950    4.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -2.3236    3.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.3270    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.5240    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -1.2764   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -0.6706   -3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.8997   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -1.4626   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -2.0877   -3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -3.0675   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    2.5310   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    3.9508   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    4.4751   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    1.6508   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -1.9188    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -3.7347    4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.9489    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.1335    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  7  2  1  0
 27  9  1  0
 11  4  1  0
 19 13  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
M  END


  Mrv1652309112109562D          

 27 31  0  0  0  0            999 V2000
    4.3232    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -1.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    0.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.7738    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250826

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(N)C=C2C(=C1)C(=O)OC21C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21-22H2

> <INCHI_KEY>
LTYUPYUWXRTNFQ-UHFFFAOYSA-N

> <FORMULA>
C20H14N2O5

> <MOLECULAR_WEIGHT>
362.341

> <EXACT_MASS>
362.090271559

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.02682121901671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.222490915333333

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321629595953747

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719012500189919

> <JCHEM_PKA_STRONGEST_BASIC>
2.4821313922719397

> <JCHEM_POLAR_SURFACE_AREA>
128.03

> <JCHEM_REFRACTIVITY>
100.6209

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250826
     RDKit          3D
4,5-Diaminofluorescein
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.3700   -0.8742   -2.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.5795   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.3589   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.6631    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    0.0197   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -0.9254   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -1.2242   -1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -2.2004   -3.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    0.5318    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.4868    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5975    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    2.3629    1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    1.3236    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.3752   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    3.1336   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    2.9020   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    3.6418   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    1.8744   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.0666    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    0.0552    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.7102    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.7582    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.5583    3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -3.5950    4.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -2.3236    3.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.3270    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.5240    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -1.2764   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -0.6706   -3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.8997   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -1.4626   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -2.0877   -3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -3.0675   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    2.5310   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    3.9508   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    4.4751   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    1.6508   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -1.9188    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -3.7347    4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.9489    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.1335    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  7  2  1  0
 27  9  1  0
 11  4  1  0
 19 13  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
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       8.070   2.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.538   2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.912   0.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.816  -0.637   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.348  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.975   0.931   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.506   1.091   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.190  -2.043   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.658  -2.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.753  -0.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.380   0.449   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.840   0.449   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.809  -0.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.173   1.091   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.611   2.819   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.611   4.359   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.856   1.913   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.679   1.411   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -0.728  -1.518   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.222  -1.118   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.595  -2.525   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.500  -3.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.031  -3.611   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.873  -5.178   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10    3   12   20                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11                                                       
CONECT   21   15                                                            
CONECT   22   14                                                            
CONECT   23   10   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25    9                                                       
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0250826
HETATM    1  N1  UNL     1       4.370  -0.874  -2.540  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.210  -0.580  -1.763  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.257   0.359  -0.754  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.124   0.663   0.023  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.955   0.020  -0.223  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.884  -0.925  -1.230  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.999  -1.224  -1.994  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.916  -2.200  -3.029  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.046   0.532   0.730  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.638   1.487   1.506  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.927   1.598   1.122  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.845   2.363   1.600  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.090   1.324   0.041  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.689   2.375  -0.799  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.604   3.134  -1.455  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.955   2.902  -1.323  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.931   3.642  -1.967  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.340   1.874  -0.502  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.408   1.067   0.195  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.913   0.055   0.998  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.952  -0.710   1.662  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.413  -1.758   2.497  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.534  -2.558   3.186  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.990  -3.595   4.011  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.180  -2.324   3.051  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.307  -1.327   2.259  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.623  -0.524   1.566  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.213  -1.276  -2.103  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.338  -0.671  -3.559  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.167   0.900  -0.519  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.030  -1.463  -1.459  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.415  -2.088  -3.928  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.343  -3.068  -2.911  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.367   2.531  -0.882  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.299   3.951  -2.109  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.343   4.475  -1.555  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.397   1.651  -0.364  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.474  -1.919   2.584  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.987  -3.735   4.084  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.537  -2.949   3.590  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.388  -1.134   2.146  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    7
CONECT    3    4   30
CONECT    4    5    5   11
CONECT    5    6    9
CONECT    6    7    7   31
CONECT    7    8
CONECT    8   32   33
CONECT    9   10   13   27
CONECT   10   11
CONECT   11   12   12
CONECT   13   14   14   19
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   18
CONECT   17   36
CONECT   18   19   19   37
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   38
CONECT   23   24   25   25
CONECT   24   39
CONECT   25   26   40
CONECT   26   27   27   41
END

HMDB0250826
     RDKit          3D
4,5-Diaminofluorescein
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.3700   -0.8742   -2.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.5795   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.3589   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.6631    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    0.0197   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -0.9254   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -1.2242   -1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -2.2004   -3.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    0.5318    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.4868    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5975    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    2.3629    1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    1.3236    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.3752   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    3.1336   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    2.9020   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    3.6418   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    1.8744   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.0666    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    0.0552    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.7102    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.7582    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.5583    3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -3.5950    4.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -2.3236    3.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.3270    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.5240    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -1.2764   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -0.6706   -3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.8997   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -1.4626   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -2.0877   -3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -3.0675   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    2.5310   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    3.9508   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    4.4751   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    1.6508   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -1.9188    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -3.7347    4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.9489    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.1335    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  7  2  1  0
 27  9  1  0
 11  4  1  0
 19 13  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DAF-2 (chromophore)	MeSH

Chemical Formula

C₂₀H₁₄N₂O₅

Average Molecular Weight

362.341

Monoisotopic Molecular Weight

362.090271559

IUPAC Name

5,6-diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

Traditional Name

5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one

CAS Registry Number

Not Available

SMILES

NC1=C(N)C=C2C(=C1)C(=O)OC21C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2

InChI Identifier

InChI=1S/C20H14N2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21-22H2

InChI Key

LTYUPYUWXRTNFQ-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
Diaryl ether
Benzofuranone
Phthalide
Isobenzofuranone
Isocoumaran
Isobenzofuran
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Lactone
Amino acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Amine
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.38	ALOGPS
logP	2.22	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	2.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	100.62 m³·mol⁻¹	ChemAxon
Polarizability	36.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	213.2	30932474
DeepCCS	[M+Na]+	188.241	30932474
AllCCS	[M+H]+	184.5	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	183.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Diaminofluorescein	NC1=C(N)C=C2C(=C1)C(=O)OC21C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2	5261.3	Standard polar	33892256
4,5-Diaminofluorescein	NC1=C(N)C=C2C(=C1)C(=O)OC21C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2	3803.0	Standard non polar	33892256
4,5-Diaminofluorescein	NC1=C(N)C=C2C(=C1)C(=O)OC21C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2	4304.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,5-Diaminofluorescein,3TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3818.0	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3648.2	Standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	4393.2	Standard polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #2	C[Si](C)(C)NC1=CC2=C(C=C1N)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3809.1	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #2	C[Si](C)(C)NC1=CC2=C(C=C1N)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3646.3	Standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #2	C[Si](C)(C)NC1=CC2=C(C=C1N)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	4383.1	Standard polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #3	C[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3747.0	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #3	C[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3771.0	Standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #3	C[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	4236.2	Standard polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	3747.3	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	3746.9	Standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	4300.1	Standard polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3722.8	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3752.5	Standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	4298.1	Standard polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #6	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	3788.2	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #6	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	3861.9	Standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #6	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	4245.1	Standard polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #7	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	3783.7	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #7	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	3864.1	Standard non polar	33892256
4,5-Diaminofluorescein,3TMS,isomer #7	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	4260.5	Standard polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3806.7	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3752.2	Standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	4057.6	Standard polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	3775.3	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	3724.1	Standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	4132.4	Standard polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3758.8	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3730.3	Standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	4129.7	Standard polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #4	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3766.9	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #4	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3835.3	Standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #4	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	4039.1	Standard polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #5	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3755.4	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #5	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3838.4	Standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #5	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	4050.4	Standard polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #6	C[Si](C)(C)N(C1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21)[Si](C)(C)C	3718.4	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #6	C[Si](C)(C)N(C1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21)[Si](C)(C)C	3913.3	Standard non polar	33892256
4,5-Diaminofluorescein,4TMS,isomer #6	C[Si](C)(C)N(C1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21)[Si](C)(C)C	4083.4	Standard polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3829.4	Semi standard non polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3741.3	Standard non polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #1	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3842.9	Standard polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #2	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3823.1	Semi standard non polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #2	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3737.1	Standard non polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #2	C[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C)[Si](C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3855.1	Standard polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3740.8	Semi standard non polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3806.3	Standard non polar	33892256
4,5-Diaminofluorescein,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3864.8	Standard polar	33892256
4,5-Diaminofluorescein,6TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3820.1	Semi standard non polar	33892256
4,5-Diaminofluorescein,6TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3657.5	Standard non polar	33892256
4,5-Diaminofluorescein,6TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3682.1	Standard polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N)C1(OC2=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4513.7	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N)C1(OC2=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4286.6	Standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N)C1(OC2=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4586.6	Standard polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N)C(=O)OC21C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4504.2	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N)C(=O)OC21C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4285.7	Standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N)C(=O)OC21C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4577.0	Standard polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4485.7	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4408.5	Standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4426.1	Standard polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C21	4420.7	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C21	4360.2	Standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C21	4454.1	Standard polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4402.6	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4362.4	Standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4450.0	Standard polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	4427.8	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	4484.8	Standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	4402.7	Standard polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	4421.4	Semi standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	4486.5	Standard non polar	33892256
4,5-Diaminofluorescein,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21	4413.2	Standard polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4658.5	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4565.1	Standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4333.3	Standard polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C21	4592.0	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C21	4510.1	Standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C21	4369.3	Standard polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4584.6	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4511.1	Standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4365.5	Standard polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4544.7	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4619.6	Standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4289.9	Standard polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4538.7	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4620.0	Standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4300.0	Standard polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21)[Si](C)(C)C(C)(C)C	4504.3	Semi standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21)[Si](C)(C)C(C)(C)C	4681.2	Standard non polar	33892256
4,5-Diaminofluorescein,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC2=C(C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC2=O)C2=CC=C(O)C=C2OC2=CC(O)=CC=C21)[Si](C)(C)C(C)(C)C	4303.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0393000000-6863c5104adfd9661d3d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	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 - 4,5-Diaminofluorescein 10V, Positive-QTOF	splash10-03di-0009000000-c76fcb68e6eda85f1866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein 20V, Positive-QTOF	splash10-03di-0009000000-c76fcb68e6eda85f1866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein 40V, Positive-QTOF	splash10-02t9-0296000000-57fae9732e0fc92419bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein 10V, Negative-QTOF	splash10-03di-0009000000-eefbc9d03149edd62bc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein 20V, Negative-QTOF	splash10-03di-0009000000-fba2f69654b089301dd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein 40V, Negative-QTOF	splash10-066r-1449000000-3ac874765158dd92ef4c	2021-10-12	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

8841693

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

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 4,5-Diaminofluorescein (HMDB0250826)

MOL for HMDB0250826 (4,5-Diaminofluorescein)

3D MOL for HMDB0250826 (4,5-Diaminofluorescein)

3D SDF for HMDB0250826 (4,5-Diaminofluorescein)

3D-SDF for HMDB0250826 (4,5-Diaminofluorescein)

PDB for HMDB0250826 (4,5-Diaminofluorescein)

3D PDB for HMDB0250826 (4,5-Diaminofluorescein)

SMILES for HMDB0250826 (4,5-Diaminofluorescein)

INCHI for HMDB0250826 (4,5-Diaminofluorescein)

Structure for HMDB0250826 (4,5-Diaminofluorescein)

3D Structure for HMDB0250826 (4,5-Diaminofluorescein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra