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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:56:07 UTC

Update Date

2021-09-26 23:02:31 UTC

HMDB ID

HMDB0250827

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,5-Diaminofluorescein diacetate

Description

4,5-Diaminofluorescein diacetate, also known as daf-2Da, 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 a significant number of articles have been published on 4,5-Diaminofluorescein diacetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,5-diaminofluorescein diacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,5-Diaminofluorescein diacetate 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          

 33 37  0  0  0  0            999 V2000
   -0.1530   -3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.1922    0.0000 O   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
    1.3391   -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
    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
    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
    2.3464    0.2405    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
    3.3159   -1.0947    0.0000 O   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
    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
    5.6284    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -0.8367    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 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
  7 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 11 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 11 31  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END

HMDB0250827
     RDKit          3D
4,5-Diaminofluorescein diacetate
 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.2948    6.8713    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    5.5562    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    5.2642    2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    4.6226   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    3.3926    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    2.3184    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    1.0551    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.8576    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    1.8696    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    3.1577   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    1.7351   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    0.4482    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    0.2857   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -0.9426   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.0510   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -0.8821    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -0.9972    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470   -0.6304    1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -2.0218    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.8987    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.6262    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.5124    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -0.9453    1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -2.0548    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -2.7292    3.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -2.3869    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -3.4261    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -3.5322   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -4.5835   -1.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -2.5868   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -2.7005   -3.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.5702   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -1.4822   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    7.2491    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    7.6113    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    6.7306   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    2.4445    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.2016    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    3.9684   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    1.1529   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -1.9105   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -1.1514    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -0.0948    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -2.9823    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -2.6873    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -4.1375    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -4.8364   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -5.1058   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -1.8604   -4.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -3.6035   -4.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.8628   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 10  5  1  0
 21 12  1  0
 33 22  1  0
 22  8  1  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 13 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 27 46  1  0
 29 47  1  0
 29 48  1  0
 31 49  1  0
 31 50  1  0
 32 51  1  0
M  END

  Mrv1652309112109562D          

 33 37  0  0  0  0            999 V2000
   -0.1530   -3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.1922    0.0000 O   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
    1.3391   -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
    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
    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
    2.3464    0.2405    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
    3.3159   -1.0947    0.0000 O   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
    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
    5.6284    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -0.8367    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 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
  7 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 11 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 11 31  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250827

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=CC(N)=C(N)C=C13)C1=C(O2)C=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N2O7/c1-11(27)30-13-3-5-16-21(7-13)32-22-8-14(31-12(2)28)4-6-17(22)24(16)18-10-20(26)19(25)9-15(18)23(29)33-24/h3-10H,25-26H2,1-2H3

> <INCHI_KEY>
PTSUYDXEEKDBQU-UHFFFAOYSA-N

> <FORMULA>
C24H18N2O7

> <MOLECULAR_WEIGHT>
446.415

> <EXACT_MASS>
446.111400928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47781667515831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3'-(acetyloxy)-5,6-diamino-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl acetate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.0441435073333336

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.453255832382823

> <JCHEM_POLAR_SURFACE_AREA>
140.17000000000002

> <JCHEM_REFRACTIVITY>
118.92389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-(acetyloxy)-5,6-diamino-3-oxospiro[2-benzofuran-1,9'-xanthene]-6'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250827
     RDKit          3D
4,5-Diaminofluorescein diacetate
 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.2948    6.8713    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    5.5562    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    5.2642    2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    4.6226   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    3.3926    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    2.3184    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    1.0551    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.8576    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    1.8696    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    3.1577   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    1.7351   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    0.4482    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    0.2857   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -0.9426   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.0510   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -0.8821    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -0.9972    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470   -0.6304    1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -2.0218    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.8987    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.6262    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.5124    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -0.9453    1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -2.0548    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -2.7292    3.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -2.3869    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -3.4261    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -3.5322   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -4.5835   -1.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -2.5868   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -2.7005   -3.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.5702   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -1.4822   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    7.2491    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    7.6113    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    6.7306   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    2.4445    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.2016    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    3.9684   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    1.1529   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -1.9105   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -1.1514    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -0.0948    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -2.9823    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -2.6873    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -4.1375    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -4.8364   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -5.1058   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -1.8604   -4.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -3.6035   -4.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.8628   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 10  5  1  0
 21 12  1  0
 33 22  1  0
 22  8  1  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 13 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 27 46  1  0
 29 47  1  0
 29 48  1  0
 31 49  1  0
 31 50  1  0
 32 51  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      -0.286  -6.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.341  -5.338   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.564  -4.092   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.873  -5.178   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.500  -3.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.031  -3.611   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.658  -2.204   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.753  -0.958   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.222  -1.118   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.595  -2.525   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       5.912   0.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.816  -0.637   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.190  -2.043   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.348  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.975   0.931   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.070   2.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.538   2.016   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.506   1.091   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.411  -0.155   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.943   0.005   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.784  -1.562   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.840   0.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.809  -0.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.173   1.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.611   2.819   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.611   4.359   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.856   1.913   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.679   1.411   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -0.728  -1.518   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   23   31                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   11   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   11                                                       
CONECT   32   26                                                            
CONECT   33   25                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0250827
HETATM    1  C1  UNL     1      -3.295   6.871   0.727  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.655   5.556   0.974  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.233   5.264   2.136  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.494   4.623  -0.013  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.917   3.393   0.127  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.709   2.318   0.468  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.225   1.055   0.630  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.842   0.858   0.436  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.022   1.870   0.103  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.582   3.158  -0.052  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.357   1.735  -0.103  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.853   0.448   0.062  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.248   0.286  -0.141  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.843  -0.943  -0.004  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.210  -1.051  -0.212  1.00  0.00           O  
HETATM   16  C12 UNL     1       6.091  -0.882   0.840  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.540  -0.997   0.617  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.647  -0.630   1.983  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.040  -2.022   0.340  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.695  -1.899   0.542  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.094  -0.626   0.397  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.363  -0.512   0.620  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.532  -0.945   1.950  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.295  -2.055   2.020  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.662  -2.729   3.053  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.662  -2.387   0.648  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.437  -3.426   0.105  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.645  -3.532  -1.253  1.00  0.00           C  
HETATM   29  N1  UNL     1      -3.427  -4.583  -1.780  1.00  0.00           N  
HETATM   30  C22 UNL     1      -2.073  -2.587  -2.108  1.00  0.00           C  
HETATM   31  N2  UNL     1      -2.291  -2.701  -3.514  1.00  0.00           N  
HETATM   32  C23 UNL     1      -1.313  -1.570  -1.567  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.117  -1.482  -0.200  1.00  0.00           C  
HETATM   34  H1  UNL     1      -3.782   7.249   1.650  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.553   7.611   0.373  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.064   6.731  -0.086  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.788   2.445   0.625  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.867   0.202   0.903  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.103   3.968  -0.323  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.847   1.153  -0.409  1.00  0.00           H  
HETATM   41  H8  UNL     1       7.709  -1.911  -0.015  1.00  0.00           H  
HETATM   42  H9  UNL     1       8.045  -1.151   1.588  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.923  -0.095   0.098  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.520  -2.982   0.444  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.018  -2.687   0.808  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.860  -4.137   0.825  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.377  -4.836  -2.781  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.059  -5.106  -1.151  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.530  -1.860  -4.086  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.223  -3.604  -4.024  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.892  -0.863  -2.274  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   10   39
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14   40
CONECT   14   15   19   19
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   41   42   43
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22
CONECT   22   23   33
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   33
CONECT   27   28   46
CONECT   28   29   30   30
CONECT   29   47   48
CONECT   30   31   32
CONECT   31   49   50
CONECT   32   33   33   51
END

HMDB0250827
     RDKit          3D
4,5-Diaminofluorescein diacetate
 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.2948    6.8713    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    5.5562    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    5.2642    2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    4.6226   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    3.3926    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    2.3184    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    1.0551    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.8576    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    1.8696    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    3.1577   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    1.7351   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    0.4482    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    0.2857   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -0.9426   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.0510   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -0.8821    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -0.9972    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470   -0.6304    1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -2.0218    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.8987    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.6262    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.5124    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -0.9453    1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -2.0548    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -2.7292    3.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -2.3869    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -3.4261    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -3.5322   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -4.5835   -1.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -2.5868   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -2.7005   -3.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.5702   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -1.4822   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    7.2491    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    7.6113    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    6.7306   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    2.4445    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.2016    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    3.9684   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    1.1529   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -1.9105   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -1.1514    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -0.0948    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -2.9823    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -2.6873    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -4.1375    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -4.8364   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -5.1058   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -1.8604   -4.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -3.6035   -4.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.8628   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 10  5  1  0
 21 12  1  0
 33 22  1  0
 22  8  1  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 13 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 27 46  1  0
 29 47  1  0
 29 48  1  0
 31 49  1  0
 31 50  1  0
 32 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Diaminofluorescein diacetic acid	Generator
3'-(Acetyloxy)-5,6-diamino-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl acetic acid	HMDB
4,5-Diaminofluorescein-2 diacetate	HMDB
DAF-2Da	HMDB

Chemical Formula

C₂₄H₁₈N₂O₇

Average Molecular Weight

446.415

Monoisotopic Molecular Weight

446.111400928

IUPAC Name

3'-(acetyloxy)-5,6-diamino-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl acetate

Traditional Name

3'-(acetyloxy)-5,6-diamino-3-oxospiro[2-benzofuran-1,9'-xanthene]-6'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=CC(N)=C(N)C=C13)C1=C(O2)C=C(OC(C)=O)C=C1

InChI Identifier

InChI=1S/C24H18N2O7/c1-11(27)30-13-3-5-16-21(7-13)32-22-8-14(31-12(2)28)4-6-17(22)24(16)18-10-20(26)19(25)9-15(18)23(29)33-24/h3-10H,25-26H2,1-2H3

InChI Key

PTSUYDXEEKDBQU-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
Tricarboxylic acid or derivatives
Isocoumaran
Isobenzofuran
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	3.19	ALOGPS
logP	2.04	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	2.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.92 m³·mol⁻¹	ChemAxon
Polarizability	45.48 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]-	232.413	30932474
DeepCCS	[M+Na]+	207.838	30932474
AllCCS	[M+H]+	203.6	32859911
AllCCS	[M+H-H2O]+	201.2	32859911
AllCCS	[M+NH4]+	205.8	32859911
AllCCS	[M+Na]+	206.5	32859911
AllCCS	[M-H]-	203.9	32859911
AllCCS	[M+Na-2H]-	203.8	32859911
AllCCS	[M+HCOO]-	203.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Diaminofluorescein diacetate	CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=CC(N)=C(N)C=C13)C1=C(O2)C=C(OC(C)=O)C=C1	5522.1	Standard polar	33892256
4,5-Diaminofluorescein diacetate	CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=CC(N)=C(N)C=C13)C1=C(O2)C=C(OC(C)=O)C=C1	3988.3	Standard non polar	33892256
4,5-Diaminofluorescein diacetate	CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=CC(N)=C(N)C=C13)C1=C(O2)C=C(OC(C)=O)C=C1	4179.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,5-Diaminofluorescein diacetate,1TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N)C=C21	4134.9	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,1TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N)C=C21	3798.1	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,1TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N)C=C21	5350.9	Standard polar	33892256
4,5-Diaminofluorescein diacetate,1TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N[Si](C)(C)C)C=C21	4121.2	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,1TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N[Si](C)(C)C)C=C21	3799.7	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,1TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N[Si](C)(C)C)C=C21	5338.2	Standard polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N[Si](C)(C)C)C=C21	4157.8	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N[Si](C)(C)C)C=C21	3931.3	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N[Si](C)(C)C)C=C21	4818.6	Standard polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	4086.3	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	3910.0	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C21	4963.4	Standard polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #3	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	4064.5	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #3	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3917.3	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TMS,isomer #3	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	4959.0	Standard polar	33892256
4,5-Diaminofluorescein diacetate,3TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N[Si](C)(C)C)C=C21	4160.3	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,3TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N[Si](C)(C)C)C=C21	3990.4	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,3TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N[Si](C)(C)C)C=C21	4536.9	Standard polar	33892256
4,5-Diaminofluorescein diacetate,3TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	4152.9	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,3TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	3992.8	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,3TMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C21	4549.6	Standard polar	33892256
4,5-Diaminofluorescein diacetate,4TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	4119.5	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,4TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	3947.2	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,4TMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	4268.6	Standard polar	33892256
4,5-Diaminofluorescein diacetate,1TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N)C=C21	4368.8	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,1TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N)C=C21	4012.9	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,1TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N)C=C21	5389.8	Standard polar	33892256
4,5-Diaminofluorescein diacetate,1TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N[Si](C)(C)C(C)(C)C)C=C21	4352.0	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,1TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N[Si](C)(C)C(C)(C)C)C=C21	4017.1	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,1TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N)=C(N[Si](C)(C)C(C)(C)C)C=C21	5377.9	Standard polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C21	4587.9	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C21	4350.6	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C21	4913.8	Standard polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	4486.6	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	4315.8	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	4997.1	Standard polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #3	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	4469.6	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #3	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	4319.6	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,2TBDMS,isomer #3	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=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	4992.6	Standard polar	33892256
4,5-Diaminofluorescein diacetate,3TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C21	4667.9	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,3TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C21	4573.3	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,3TBDMS,isomer #1	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C21	4677.0	Standard polar	33892256
4,5-Diaminofluorescein diacetate,3TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4662.7	Semi standard non polar	33892256
4,5-Diaminofluorescein diacetate,3TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4572.0	Standard non polar	33892256
4,5-Diaminofluorescein diacetate,3TBDMS,isomer #2	CC(=O)OC1=CC=C2C(=C1)OC1=CC(OC(C)=O)=CC=C1C21OC(=O)C2=CC(N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4687.9	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 diacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7396200000-6dc4d99ed7ef9de252f2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Diaminofluorescein diacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 diacetate 10V, Positive-QTOF	splash10-0002-0000900000-3fc721d4ed72a268fe52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein diacetate 20V, Positive-QTOF	splash10-052b-0001900000-9f3c9e61f524a2aa0cb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein diacetate 40V, Positive-QTOF	splash10-03di-0009000000-8928d603528cb54af235	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein diacetate 10V, Negative-QTOF	splash10-03di-0009500000-4198c435dfc4e13d2d45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein diacetate 20V, Negative-QTOF	splash10-0r03-0009400000-dd6d58c8abc669476787	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Diaminofluorescein diacetate 40V, Negative-QTOF	splash10-0a4i-1109000000-76405b5428dc1c0db913	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

5036007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6603693

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 diacetate (HMDB0250827)

MOL for HMDB0250827 (4,5-Diaminofluorescein diacetate)

3D MOL for HMDB0250827 (4,5-Diaminofluorescein diacetate)

3D SDF for HMDB0250827 (4,5-Diaminofluorescein diacetate)

3D-SDF for HMDB0250827 (4,5-Diaminofluorescein diacetate)

PDB for HMDB0250827 (4,5-Diaminofluorescein diacetate)

3D PDB for HMDB0250827 (4,5-Diaminofluorescein diacetate)

SMILES for HMDB0250827 (4,5-Diaminofluorescein diacetate)

INCHI for HMDB0250827 (4,5-Diaminofluorescein diacetate)

Structure for HMDB0250827 (4,5-Diaminofluorescein diacetate)

3D Structure for HMDB0250827 (4,5-Diaminofluorescein diacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra