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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:45:45 UTC

Update Date

2021-09-26 22:56:01 UTC

HMDB ID

HMDB0246747

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Aminofluorescein

Description

5-Aminofluorescein, also known as fluoresceinamine, 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 5-Aminofluorescein. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-aminofluorescein is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Aminofluorescein 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


  Mrv1652306031609392D          

 26 30  0  0  0  0            999 V2000
    0.1623   -0.2004    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
    4.3232    1.1661    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
    1.1901   -0.5991    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
    0.4598    1.1972    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
    4.4721   -0.2551    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
    1.3391   -2.0202    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
    1.2667    1.0254    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
    2.0106   -0.5131    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
    2.4953   -1.1807    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
    1.9343    1.5102    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
   -0.8994    0.7560    0.0000 N   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
    5.6284    0.5845    0.0000 O   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
    3.3159   -1.0947    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
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0246747
     RDKit          3D
5-Aminofluorescein
 39 43  0  0  0  0  0  0  0  0999 V2000
   -4.9367   -1.4135   -1.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.0787   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.4377   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -0.0977   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -0.3836    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -1.0192    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.3510    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.1893    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -1.7549    3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -0.6607    2.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1369    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -0.8749    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -2.2638   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -3.0316   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -2.3870   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -3.1918   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.0269   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.2658   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.1211   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    1.8812    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    3.2691    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.0763    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    5.4631    0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    3.4941    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    2.1056    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.3211    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358   -1.0947   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636   -1.9522   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.1863   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.4067   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.8482    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -2.7899    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -4.0963   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -3.5622   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -0.5389   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.7080   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    5.9432    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    4.1247    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    1.7195    1.8243 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  7  2  1  0
 26 11  1  0
 11  5  1  0
 18 12  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END


  Mrv1652306031609392D          

 26 30  0  0  0  0            999 V2000
    0.1623   -0.2004    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
    4.3232    1.1661    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
    1.1901   -0.5991    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
    0.4598    1.1972    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
    4.4721   -0.2551    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
    1.3391   -2.0202    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
    1.2667    1.0254    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
    2.0106   -0.5131    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
    2.4953   -1.1807    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
    1.9343    1.5102    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
   -0.8994    0.7560    0.0000 N   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
    5.6284    0.5845    0.0000 O   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
    3.3159   -1.0947    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
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246747

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=C(C=C1)C1(OC2=O)C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2

> <INCHI_KEY>
GZAJOEGTZDUSKS-UHFFFAOYSA-N

> <FORMULA>
C20H13NO5

> <MOLECULAR_WEIGHT>
347.326

> <EXACT_MASS>
347.079372523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62855737341662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.051416869333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321630318437341

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719013218290463

> <JCHEM_PKA_STRONGEST_BASIC>
2.467127843359589

> <JCHEM_POLAR_SURFACE_AREA>
102.01000000000002

> <JCHEM_REFRACTIVITY>
95.92049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246747
     RDKit          3D
5-Aminofluorescein
 39 43  0  0  0  0  0  0  0  0999 V2000
   -4.9367   -1.4135   -1.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.0787   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.4377   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -0.0977   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -0.3836    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -1.0192    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.3510    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.1893    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -1.7549    3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -0.6607    2.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1369    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -0.8749    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -2.2638   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -3.0316   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -2.3870   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -3.1918   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.0269   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.2658   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.1211   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    1.8812    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    3.2691    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.0763    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    5.4631    0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    3.4941    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    2.1056    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.3211    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358   -1.0947   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636   -1.9522   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.1863   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.4067   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.8482    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -2.7899    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -4.0963   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -3.5622   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -0.5389   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.7080   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    5.9432    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    4.1247    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    1.7195    1.8243 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  7  2  1  0
 26 11  1  0
 11  5  1  0
 18 12  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.595  -2.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.070   2.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.809  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.222  -1.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.538   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.031  -3.611   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.348  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.173   1.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.500  -3.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.975   0.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.840   0.449   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.753  -0.958   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.912   0.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.658  -2.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.816  -0.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.611   2.819   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.380   0.449   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.679   1.411   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       1.873  -5.178   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.506   1.091   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.611   4.359   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.190  -2.043   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.856   1.913   0.000  0.00  0.00           O+0
CONECT    1    4   10                                                       
CONECT    2    5   11                                                       
CONECT    3    6   12                                                       
CONECT    4    1   14                                                       
CONECT    5    2   15                                                       
CONECT    6    3   16                                                       
CONECT    7   10   13                                                       
CONECT    8   11   17                                                       
CONECT    9   12   18                                                       
CONECT   10    1    7   21                                                  
CONECT   11    2    8   22                                                  
CONECT   12    3    9   23                                                  
CONECT   13    7   14   19                                                  
CONECT   14    4   13   20                                                  
CONECT   15    5   17   20                                                  
CONECT   16    6   18   20                                                  
CONECT   17    8   15   25                                                  
CONECT   18    9   16   25                                                  
CONECT   19   13   24   26                                                  
CONECT   20   14   15   16   26                                             
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   19                                                            
CONECT   25   17   18                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0246747
HETATM    1  N1  UNL     1      -4.937  -1.414  -1.086  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.619  -1.079  -0.669  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.800  -0.438  -1.574  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.509  -0.098  -1.196  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.010  -0.384   0.071  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.824  -1.019   0.967  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.108  -1.351   0.575  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.058  -1.189   2.191  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.534  -1.755   3.236  1.00  0.00           O  
HETATM   10  O2  UNL     1       0.187  -0.661   2.014  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.297  -0.137   0.715  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.384  -0.875   0.016  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.295  -2.264  -0.052  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.254  -3.032  -0.679  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.338  -2.387  -1.258  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.300  -3.192  -1.890  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.444  -1.027  -1.203  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.463  -0.266  -0.563  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.583   1.121  -0.514  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.590   1.881   0.133  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.725   3.269   0.173  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.800   4.076   0.784  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.971   5.463   0.803  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.302   3.494   1.378  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.433   2.106   1.336  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.504   1.321   0.720  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.736  -1.095  -0.493  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.164  -1.952  -1.938  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.137  -0.186  -2.587  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.897   0.407  -1.942  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.728  -1.848   1.292  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.443  -2.790   0.401  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.131  -4.096  -0.699  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.099  -3.562  -1.393  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.282  -0.539  -1.651  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.608   3.708  -0.305  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.460   5.943   1.532  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.038   4.125   1.863  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.325   1.720   1.824  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3    7
CONECT    3    4   29
CONECT    4    5    5   30
CONECT    5    6   11
CONECT    6    7    7    8
CONECT    7   31
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   26
CONECT   12   13   13   18
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   16   34
CONECT   17   18   18   35
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   36
CONECT   22   23   24   24
CONECT   23   37
CONECT   24   25   38
CONECT   25   26   26   39
END

HMDB0246747
     RDKit          3D
5-Aminofluorescein
 39 43  0  0  0  0  0  0  0  0999 V2000
   -4.9367   -1.4135   -1.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.0787   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.4377   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -0.0977   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -0.3836    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -1.0192    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.3510    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.1893    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -1.7549    3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -0.6607    2.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1369    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -0.8749    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -2.2638   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -3.0316   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -2.3870   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -3.1918   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.0269   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.2658   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.1211   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    1.8812    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    3.2691    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.0763    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    5.4631    0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    3.4941    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    2.1056    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.3211    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358   -1.0947   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636   -1.9522   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.1863   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.4067   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.8482    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -2.7899    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -4.0963   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -3.5622   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -0.5389   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.7080   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    5.9432    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    4.1247    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    1.7195    1.8243 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  7  2  1  0
 26 11  1  0
 11  5  1  0
 18 12  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid	ChEBI
5-Amino-fluorescein	ChEBI
Fluorescein-5-amine	ChEBI
Fluoresceinamine	ChEBI
N-(Fluorescein-5-yl)amine	ChEBI
5-Amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate	Generator
5-Fluoresceinamine	HMDB

Chemical Formula

C₂₀H₁₃NO₅

Average Molecular Weight

347.326

Monoisotopic Molecular Weight

347.079372523

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=CC2=C(C=C1)C1(OC2=O)C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2

InChI Identifier

InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2

InChI Key

GZAJOEGTZDUSKS-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
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Lactone
Amino acid or derivatives
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
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	2.82	ALOGPS
logP	3.05	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.01 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	95.92 m³·mol⁻¹	ChemAxon
Polarizability	34.63 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+H]+	180.058	30932474
DeepCCS	[M-H]-	177.7	30932474
DeepCCS	[M-2H]-	211.754	30932474
DeepCCS	[M+Na]+	186.939	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.6	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.7879 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2101.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	258.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	467.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	473.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	972.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	391.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1226.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	288.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	193.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	105.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Aminofluorescein	NC1=CC2=C(C=C1)C1(OC2=O)C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2	5545.0	Standard polar	33892256
5-Aminofluorescein	NC1=CC2=C(C=C1)C1(OC2=O)C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2	3532.2	Standard non polar	33892256
5-Aminofluorescein	NC1=CC2=C(C=C1)C1(OC2=O)C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2	3877.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Aminofluorescein,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3673.5	Semi standard non polar	33892256
5-Aminofluorescein,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3502.1	Standard non polar	33892256
5-Aminofluorescein,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O[Si](C)(C)C)C=C2OC2=CC(O[Si](C)(C)C)=CC=C21	3766.3	Standard polar	33892256
5-Aminofluorescein,3TMS,isomer #2	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)=CC=C21	3501.2	Semi standard non polar	33892256
5-Aminofluorescein,3TMS,isomer #2	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)=CC=C21	3586.3	Standard non polar	33892256
5-Aminofluorescein,3TMS,isomer #2	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)=CC=C21	3818.6	Standard polar	33892256
5-Aminofluorescein,4TMS,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)=CC=C21	3576.3	Semi standard non polar	33892256
5-Aminofluorescein,4TMS,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)=CC=C21	3556.4	Standard non polar	33892256
5-Aminofluorescein,4TMS,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)=CC=C21	3597.9	Standard polar	33892256
5-Aminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C(=C1)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	4306.3	Semi standard non polar	33892256
5-Aminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C(=C1)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	4153.4	Standard non polar	33892256
5-Aminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C(=C1)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	4005.5	Standard polar	33892256
5-Aminofluorescein,3TBDMS,isomer #2	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)=CC=C21	4161.2	Semi standard non polar	33892256
5-Aminofluorescein,3TBDMS,isomer #2	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)=CC=C21	4215.4	Standard non polar	33892256
5-Aminofluorescein,3TBDMS,isomer #2	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)=CC=C21	4003.3	Standard polar	33892256
5-Aminofluorescein,4TBDMS,isomer #1	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)=CC=C21	4347.9	Semi standard non polar	33892256
5-Aminofluorescein,4TBDMS,isomer #1	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)=CC=C21	4370.9	Standard non polar	33892256
5-Aminofluorescein,4TBDMS,isomer #1	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)=CC=C21	3855.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0289000000-4da29f1dd6981dd0058d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminofluorescein GC-MS (TBDMS_2_3) - 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 - 5-Aminofluorescein 10V, Positive-QTOF	splash10-0002-0009000000-c05b13d7b8ace13a62b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 20V, Positive-QTOF	splash10-0002-1009000000-040ee2191dffad0765be	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 40V, Positive-QTOF	splash10-00or-9073000000-32feb2b2048b50e295a4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 10V, Negative-QTOF	splash10-0002-0009000000-747fc40a912e02d5a611	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 20V, Negative-QTOF	splash10-0udj-0009000000-a1d653014e95e74596f8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 40V, Negative-QTOF	splash10-0uk9-0079000000-0c2f742325a5d7d5265a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 10V, Positive-QTOF	splash10-0002-0009000000-e2b6dc7c41f3f0457525	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 20V, Positive-QTOF	splash10-0002-0009000000-e2b6dc7c41f3f0457525	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 40V, Positive-QTOF	splash10-0udi-0019000000-dae2eabfaf7d49d40f23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 10V, Negative-QTOF	splash10-0002-0009000000-40b6f7c5f8368cd69fa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 20V, Negative-QTOF	splash10-0002-0009000000-40b6f7c5f8368cd69fa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminofluorescein 40V, Negative-QTOF	splash10-0002-1029000000-f901e2f941f3b22af7c6	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

69298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76845

PDB ID

Not Available

ChEBI ID

91078

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 5-Aminofluorescein (HMDB0246747)

MOL for HMDB0246747 (5-Aminofluorescein)

3D MOL for HMDB0246747 (5-Aminofluorescein)

3D SDF for HMDB0246747 (5-Aminofluorescein)

3D-SDF for HMDB0246747 (5-Aminofluorescein)

PDB for HMDB0246747 (5-Aminofluorescein)

3D PDB for HMDB0246747 (5-Aminofluorescein)

SMILES for HMDB0246747 (5-Aminofluorescein)

INCHI for HMDB0246747 (5-Aminofluorescein)

Structure for HMDB0246747 (5-Aminofluorescein)

3D Structure for HMDB0246747 (5-Aminofluorescein)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra