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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:40:01 UTC

Update Date

2021-09-26 23:03:17 UTC

HMDB ID

HMDB0251329

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydrorhodamine 123

Description

Dihydrorhodamine 123 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 Dihydrorhodamine 123. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydrorhodamine 123 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydrorhodamine 123 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

  Mrv1652309112110402D          

 26 29  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
 10 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
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0251329
     RDKit          3D
Dihydrorhodamine 123
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.4852   -0.6123    2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -1.2431    1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -0.6392    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.4733    1.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.3622    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.5101   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -3.2530   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.8795   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.7651   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.0104   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.1270    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.2474    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -1.4098    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.7585    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -1.0341    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -1.4259    1.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    0.0864    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.4993    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.6514   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    2.0120   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    3.1736   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    3.6155   -2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    4.7676   -3.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    2.8859   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.7640   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    1.3135   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -0.9403    3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -0.8081    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.4885    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -2.8191    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -4.1256   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -3.4864   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -1.4989   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    0.4724    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.9730    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -2.6512    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -2.0977    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -1.0282    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    0.6729    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    3.7084   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    5.3124   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    5.1388   -3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    3.2348   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.1814   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 10  5  1  0
 26 11  1  0
 18 12  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END

  Mrv1652309112110402D          

 26 29  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
 10 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
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251329

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1C1C2=C(OC3=C1C=CC(N)=C3)C=C(N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,20H,22-23H2,1H3

> <INCHI_KEY>
FNEZBBILNYNQGC-UHFFFAOYSA-N

> <FORMULA>
C21H18N2O3

> <MOLECULAR_WEIGHT>
346.386

> <EXACT_MASS>
346.131742448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16968209249524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(3,6-diamino-9H-xanthen-9-yl)benzoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.358529334999999

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.81309025303203

> <JCHEM_POLAR_SURFACE_AREA>
87.57

> <JCHEM_REFRACTIVITY>
102.0477

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(3,6-diamino-9H-xanthen-9-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251329
     RDKit          3D
Dihydrorhodamine 123
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.4852   -0.6123    2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -1.2431    1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -0.6392    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.4733    1.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.3622    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.5101   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -3.2530   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.8795   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.7651   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.0104   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.1270    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.2474    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -1.4098    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.7585    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -1.0341    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -1.4259    1.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    0.0864    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.4993    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.6514   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    2.0120   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    3.1736   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    3.6155   -2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    4.7676   -3.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    2.8859   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.7640   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    1.3135   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -0.9403    3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -0.8081    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.4885    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -2.8191    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -4.1256   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -3.4864   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -1.4989   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    0.4724    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.9730    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -2.6512    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -2.0977    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -1.0282    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    0.6729    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    3.7084   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    5.3124   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    5.1388   -3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    3.2348   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.1814   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 10  5  1  0
 26 11  1  0
 18 12  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.574  -1.064   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   11   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0251329
HETATM    1  C1  UNL     1       4.485  -0.612   2.821  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.725  -1.243   1.806  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.576  -0.639   1.238  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.323   0.473   1.719  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.873  -1.362   0.214  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.536  -2.510  -0.296  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.962  -3.253  -1.295  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.740  -2.879  -1.797  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.100  -1.765  -1.298  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.667  -1.010  -0.294  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.099   0.127   0.176  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.471  -0.247   0.599  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.612  -1.410   1.392  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.853  -1.759   1.806  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.997  -1.034   1.492  1.00  0.00           C  
HETATM   16  N1  UNL     1      -5.282  -1.426   1.941  1.00  0.00           N  
HETATM   17  C14 UNL     1      -3.809   0.086   0.720  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.539   0.499   0.259  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.470   1.651  -0.521  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.182   2.012  -0.955  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.086   3.174  -1.752  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.112   3.616  -2.233  1.00  0.00           C  
HETATM   23  N2  UNL     1       0.182   4.768  -3.019  1.00  0.00           N  
HETATM   24  C19 UNL     1       1.224   2.886  -1.912  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.180   1.764  -1.149  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.067   1.314  -0.654  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.210  -0.940   3.824  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.567  -0.808   2.663  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.359   0.488   2.657  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.494  -2.819   0.083  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.501  -4.126  -1.660  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.313  -3.486  -2.585  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.882  -1.499  -1.729  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.343   0.472   1.177  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.701  -1.973   1.633  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.996  -2.651   2.420  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.860  -2.098   1.412  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.649  -1.028   2.822  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.675   0.673   0.457  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.027   3.708  -1.969  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.628   5.312  -3.359  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.133   5.139  -3.308  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.195   3.235  -2.296  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.086   1.181  -0.903  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11
CONECT   11   12   26   34
CONECT   12   13   13   18
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   17
CONECT   16   37   38
CONECT   17   18   18   39
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   40
CONECT   22   23   24   24
CONECT   23   41   42
CONECT   24   25   43
CONECT   25   26   26   44
END

HMDB0251329
     RDKit          3D
Dihydrorhodamine 123
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.4852   -0.6123    2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -1.2431    1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -0.6392    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.4733    1.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.3622    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.5101   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -3.2530   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.8795   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.7651   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.0104   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.1270    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.2474    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -1.4098    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.7585    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -1.0341    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -1.4259    1.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    0.0864    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.4993    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.6514   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    2.0120   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    3.1736   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    3.6155   -2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    4.7676   -3.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    2.8859   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.7640   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    1.3135   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -0.9403    3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -0.8081    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.4885    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -2.8191    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -4.1256   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -3.4864   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -1.4989   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    0.4724    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.9730    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -2.6512    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -2.0977    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -1.0282    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    0.6729    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    3.7084   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    5.3124   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    5.1388   -3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    3.2348   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.1814   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 10  5  1  0
 26 11  1  0
 18 12  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈N₂O₃

Average Molecular Weight

346.386

Monoisotopic Molecular Weight

346.131742448

IUPAC Name

methyl 2-(3,6-diamino-9H-xanthen-9-yl)benzoate

Traditional Name

methyl 2-(3,6-diamino-9H-xanthen-9-yl)benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1C1C2=C(OC3=C1C=CC(N)=C3)C=C(N)C=C2

InChI Identifier

InChI=1S/C21H18N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,20H,22-23H2,1H3

InChI Key

FNEZBBILNYNQGC-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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	2.72	ALOGPS
logP	3.36	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	3.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.05 m³·mol⁻¹	ChemAxon
Polarizability	37.17 Å³	ChemAxon
Number of Rings	4	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]+	182.267	30932474
DeepCCS	[M-H]-	179.909	30932474
DeepCCS	[M-2H]-	214.187	30932474
DeepCCS	[M+Na]+	189.412	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrorhodamine 123	COC(=O)C1=CC=CC=C1C1C2=C(OC3=C1C=CC(N)=C3)C=C(N)C=C2	4913.5	Standard polar	33892256
Dihydrorhodamine 123	COC(=O)C1=CC=CC=C1C1C2=C(OC3=C1C=CC(N)=C3)C=C(N)C=C2	3204.9	Standard non polar	33892256
Dihydrorhodamine 123	COC(=O)C1=CC=CC=C1C1C2=C(OC3=C1C=CC(N)=C3)C=C(N)C=C2	3418.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrorhodamine 123,1TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N[Si](C)(C)C)=CC=C21	3319.1	Semi standard non polar	33892256
Dihydrorhodamine 123,1TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N[Si](C)(C)C)=CC=C21	3248.2	Standard non polar	33892256
Dihydrorhodamine 123,1TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N[Si](C)(C)C)=CC=C21	4389.1	Standard polar	33892256
Dihydrorhodamine 123,2TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C)C=C2OC2=CC(N[Si](C)(C)C)=CC=C21	3450.9	Semi standard non polar	33892256
Dihydrorhodamine 123,2TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C)C=C2OC2=CC(N[Si](C)(C)C)=CC=C21	3320.3	Standard non polar	33892256
Dihydrorhodamine 123,2TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C)C=C2OC2=CC(N[Si](C)(C)C)=CC=C21	3998.5	Standard polar	33892256
Dihydrorhodamine 123,2TMS,isomer #2	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	3228.2	Semi standard non polar	33892256
Dihydrorhodamine 123,2TMS,isomer #2	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	3228.3	Standard non polar	33892256
Dihydrorhodamine 123,2TMS,isomer #2	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	4155.0	Standard polar	33892256
Dihydrorhodamine 123,3TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	3358.5	Semi standard non polar	33892256
Dihydrorhodamine 123,3TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	3254.8	Standard non polar	33892256
Dihydrorhodamine 123,3TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	3838.4	Standard polar	33892256
Dihydrorhodamine 123,4TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	3326.6	Semi standard non polar	33892256
Dihydrorhodamine 123,4TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	3215.9	Standard non polar	33892256
Dihydrorhodamine 123,4TMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	3652.6	Standard polar	33892256
Dihydrorhodamine 123,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	3505.2	Semi standard non polar	33892256
Dihydrorhodamine 123,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	3434.4	Standard non polar	33892256
Dihydrorhodamine 123,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	4420.6	Standard polar	33892256
Dihydrorhodamine 123,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	3764.2	Semi standard non polar	33892256
Dihydrorhodamine 123,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	3687.7	Standard non polar	33892256
Dihydrorhodamine 123,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	4149.0	Standard polar	33892256
Dihydrorhodamine 123,2TBDMS,isomer #2	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	3596.5	Semi standard non polar	33892256
Dihydrorhodamine 123,2TBDMS,isomer #2	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	3632.3	Standard non polar	33892256
Dihydrorhodamine 123,2TBDMS,isomer #2	COC(=O)C1=CC=CC=C1C1C2=CC=C(N)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	4188.5	Standard polar	33892256
Dihydrorhodamine 123,3TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	3824.9	Semi standard non polar	33892256
Dihydrorhodamine 123,3TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	3858.0	Standard non polar	33892256
Dihydrorhodamine 123,3TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	4035.3	Standard polar	33892256
Dihydrorhodamine 123,4TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	3961.1	Semi standard non polar	33892256
Dihydrorhodamine 123,4TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	4052.3	Standard non polar	33892256
Dihydrorhodamine 123,4TBDMS,isomer #1	COC(=O)C1=CC=CC=C1C1C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	3887.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrorhodamine 123 GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xr-0098000000-925ed30966d9705db76b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrorhodamine 123 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 - Dihydrorhodamine 123 10V, Positive-QTOF	splash10-014i-0009000000-23d2661ffabf877e36ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrorhodamine 123 20V, Positive-QTOF	splash10-014i-0019000000-0f0ed1b876a9453ab612	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrorhodamine 123 40V, Positive-QTOF	splash10-029i-0096000000-bbf1b8efd09edfc770e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrorhodamine 123 10V, Negative-QTOF	splash10-0002-0009000000-8b1220d5510c5edda40b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrorhodamine 123 20V, Negative-QTOF	splash10-000i-0094000000-69cf32b9f5e8e92f4c2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrorhodamine 123 40V, Negative-QTOF	splash10-000i-0092000000-f9bc0381d18cde588f8e	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

94770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105032

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 Dihydrorhodamine 123 (HMDB0251329)

MOL for HMDB0251329 (Dihydrorhodamine 123)

3D MOL for HMDB0251329 (Dihydrorhodamine 123)

3D SDF for HMDB0251329 (Dihydrorhodamine 123)

3D-SDF for HMDB0251329 (Dihydrorhodamine 123)

PDB for HMDB0251329 (Dihydrorhodamine 123)

3D PDB for HMDB0251329 (Dihydrorhodamine 123)

SMILES for HMDB0251329 (Dihydrorhodamine 123)

INCHI for HMDB0251329 (Dihydrorhodamine 123)

Structure for HMDB0251329 (Dihydrorhodamine 123)

3D Structure for HMDB0251329 (Dihydrorhodamine 123)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra