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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:45:41 UTC

Update Date

2021-09-26 23:00:00 UTC

HMDB ID

HMDB0249256

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester

Description

Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester, also known as 2',7'-ccae or bcecf-am, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review a small amount of articles have been published on Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester 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


  Mrv1652309112105452D          

 43 47  0  0  0  0            999 V2000
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 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

HMDB0249256
     RDKit          3D
Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.8241   -4.0319   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112105452D          

 43 47  0  0  0  0            999 V2000
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    1.4880   -3.4414    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
   -0.3019   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -2.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.2782    0.0000 O   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
  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 12 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  4 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249256

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1=C2OC3=C(C=CC(O)=C3COC(C)=O)C3(OC(=O)C4=CC=CC=C34)C2=C(C(O)=O)C(C(C)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O13/c1-11(26(34)35)19-21(28(38)39)22-25(20(23(19)33)12(2)27(36)37)42-24-15(10-41-13(3)31)18(32)9-8-17(24)30(22)16-7-5-4-6-14(16)29(40)43-30/h4-9,11-12,32-33H,10H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)

> <INCHI_KEY>
PYBGDMOQKNVTIQ-UHFFFAOYSA-N

> <FORMULA>
C30H24O13

> <MOLECULAR_WEIGHT>
592.509

> <EXACT_MASS>
592.121690833

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.60781498993779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4'-[(acetyloxy)methyl]-5',7'-bis(1-carboxyethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-8'-carboxylic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.5731705096666664

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1073186945482796

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4962218653950172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7628476525520793

> <JCHEM_POLAR_SURFACE_AREA>
214.18999999999997

> <JCHEM_REFRACTIVITY>
146.20790000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-[(acetyloxy)methyl]-5',7'-bis(1-carboxyethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-8'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249256
     RDKit          3D
Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.8241   -4.0319   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.6247    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -2.1776    1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -1.6462   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -0.3386   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.6905    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    1.9221    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.9802    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    2.9919    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    2.9249    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    1.7042    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6232    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.5826   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.6470   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -1.8599   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -3.0361   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -4.1575   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -3.5807    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -4.7881    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -2.7898    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -2.0500   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -3.2528   -0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -0.9472   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -1.2098   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -0.0667   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -1.8505    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -1.2979    1.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -2.9880    1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    0.2429    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    1.3731    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    1.4644    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    2.3496   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.4555    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    1.7418    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    2.1243    1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    3.4639    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    4.1273    2.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    3.9177    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    5.1649    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    5.3374   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    4.2901   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    3.0706   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    2.8843   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -4.6459    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -4.1736   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -4.4710   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.0334   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -0.2762    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    2.8087    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    3.9529    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    3.8118    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -2.7884   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -4.7720   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -3.8642   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.8753   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -3.1960    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -3.6154   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -1.9861   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    0.4549   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -0.5513   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    0.5237    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -3.0993    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    2.7613   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    5.9704    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    6.3037   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    4.4968   -3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    2.2760   -2.3887 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  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 12  6  1  0
 33 14  1  0
 43 34  1  0
 34 11  1  0
 43 38  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  5 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
 32 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  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      -0.842  -1.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.063  -2.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.595  -2.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.500  -3.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.031  -3.611   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.658  -2.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.753  -0.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.222  -1.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.317   0.128   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.691   1.535   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.943   1.535   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.380   0.449   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.912   0.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.816  -0.637   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.190  -2.043   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.348  -0.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.975   0.931   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.070   2.177   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.538   2.016   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.506   1.091   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.253  -1.722   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.784  -1.562   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.689  -2.808   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.221  -2.647   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.062  -4.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.840   0.449   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.809  -0.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.173   1.091   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.611   2.819   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.611   4.359   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.856   1.913   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.936  -4.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.468  -4.696   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.309  -6.263   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.214  -7.510   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.778  -6.424   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.873  -5.178   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.564  -4.092   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.341  -5.338   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.095  -4.253   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   26   34                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    6                                                       
CONECT   16   14   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   13                                                       
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   12                                                       
CONECT   35    5   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    4                                                            
CONECT   41    2   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0249256
HETATM    1  C1  UNL     1       3.824  -4.032  -0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.995  -2.625   0.315  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.891  -2.178   1.487  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.317  -1.646  -0.647  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.538  -0.339  -0.420  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.616   0.690   0.007  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.258   1.922   0.282  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.651   1.980   0.220  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.488   2.992   0.594  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.120   2.925   0.654  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.476   1.704   0.383  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.246   0.623   0.067  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.569  -0.583  -0.212  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.189  -0.647  -0.171  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.393  -1.860  -0.468  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.498  -3.036  -0.673  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.146  -4.158  -1.448  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.645  -3.581   0.737  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.434  -4.788   0.915  1.00  0.00           O  
HETATM   20  O6  UNL     1       0.995  -2.790   1.803  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.751  -2.050  -0.477  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.280  -3.253  -0.782  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.589  -0.947  -0.162  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.016  -1.210  -0.101  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.956  -0.067  -0.355  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.387  -1.850   1.218  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.249  -1.298   1.905  1.00  0.00           O  
HETATM   28  O9  UNL     1      -3.780  -2.988   1.611  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.010   0.243   0.131  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.812   1.373   0.504  1.00  0.00           C  
HETATM   31  O10 UNL     1      -3.039   1.464   1.775  1.00  0.00           O  
HETATM   32  O11 UNL     1      -3.360   2.350  -0.263  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.601   0.456   0.142  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.032   1.742   0.453  1.00  0.00           C  
HETATM   35  O12 UNL     1      -0.316   2.124   1.811  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.662   3.464   1.871  1.00  0.00           C  
HETATM   37  O13 UNL     1      -0.841   4.127   2.938  1.00  0.00           O  
HETATM   38  C25 UNL     1      -0.768   3.918   0.493  1.00  0.00           C  
HETATM   39  C26 UNL     1      -1.155   5.165   0.010  1.00  0.00           C  
HETATM   40  C27 UNL     1      -1.252   5.337  -1.346  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.970   4.290  -2.199  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.590   3.071  -1.715  1.00  0.00           C  
HETATM   43  C30 UNL     1      -0.487   2.884  -0.373  1.00  0.00           C  
HETATM   44  H1  UNL     1       3.300  -4.646   0.660  1.00  0.00           H  
HETATM   45  H2  UNL     1       3.320  -4.174  -1.064  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.850  -4.471  -0.183  1.00  0.00           H  
HETATM   47  H4  UNL     1       5.084   0.033  -1.398  1.00  0.00           H  
HETATM   48  H5  UNL     1       5.494  -0.276   0.277  1.00  0.00           H  
HETATM   49  H6  UNL     1       6.174   2.809   0.398  1.00  0.00           H  
HETATM   50  H7  UNL     1       3.994   3.953   0.801  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.569   3.812   0.912  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.452  -2.788  -1.050  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.729  -4.772  -1.835  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.688  -3.864  -2.339  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.673  -4.875  -0.778  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.281  -3.196   2.673  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.179  -3.615  -0.868  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.295  -1.986  -0.874  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.779   0.455  -1.303  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.996  -0.551  -0.554  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.151   0.524   0.531  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.161  -3.099   2.406  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.260   2.761  -0.129  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.375   5.970   0.704  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.551   6.304  -1.744  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.067   4.497  -3.275  1.00  0.00           H  
HETATM   67  H24 UNL     1      -0.377   2.276  -2.389  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   47   48
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   33
CONECT   15   16   21
CONECT   16   17   18   52
CONECT   17   53   54   55
CONECT   18   19   19   20
CONECT   20   56
CONECT   21   22   23   23
CONECT   22   57
CONECT   23   24   29
CONECT   24   25   26   58
CONECT   25   59   60   61
CONECT   26   27   27   28
CONECT   28   62
CONECT   29   30   33   33
CONECT   30   31   31   32
CONECT   32   63
CONECT   33   34
CONECT   34   35   43
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   39   43
CONECT   39   40   64
CONECT   40   41   41   65
CONECT   41   42   66
CONECT   42   43   43   67
END

HMDB0249256
     RDKit          3D
Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.8241   -4.0319   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.6247    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -2.1776    1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -1.6462   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -0.3386   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.6905    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    1.9221    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.9802    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    2.9919    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    2.9249    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    1.7042    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6232    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.5826   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.6470   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -1.8599   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -3.0361   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -4.1575   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -3.5807    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -4.7881    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -2.7898    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -2.0500   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -3.2528   -0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -0.9472   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -1.2098   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -0.0667   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -1.8505    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -1.2979    1.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -2.9880    1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    0.2429    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    1.3731    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    1.4644    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    2.3496   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.4555    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    1.7418    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    2.1243    1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    3.4639    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    4.1273    2.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    3.9177    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    5.1649    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    5.3374   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    4.2901   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    3.0706   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    2.8843   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -4.6459    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -4.1736   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -4.4710   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.0334   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -0.2762    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    2.8087    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    3.9529    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    3.8118    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -2.7884   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -4.7720   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -3.8642   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.8753   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -3.1960    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -3.6154   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -1.9861   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    0.4549   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -0.5513   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    0.5237    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -3.0993    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    2.7613   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    5.9704    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    6.3037   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    4.4968   -3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    2.2760   -2.3887 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  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 12  6  1  0
 33 14  1  0
 43 34  1  0
 34 11  1  0
 43 38  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  5 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
 32 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5'-[(Acetyloxy)methyl]-2',4'-bis(1-carboxyethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-1'-carboxylate	HMDB
2',7'-CCAE	HMDB
BCECF-am	HMDB
2',7'-Bis-(2-carboxyethyl)-5(6)-carboxyfluorescein acetoxymethyl ester	HMDB

Chemical Formula

C₃₀H₂₄O₁₃

Average Molecular Weight

592.509

Monoisotopic Molecular Weight

592.121690833

IUPAC Name

4'-[(acetyloxy)methyl]-5',7'-bis(1-carboxyethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-8'-carboxylic acid

Traditional Name

4'-[(acetyloxy)methyl]-5',7'-bis(1-carboxyethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-8'-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1=C2OC3=C(C=CC(O)=C3COC(C)=O)C3(OC(=O)C4=CC=CC=C34)C2=C(C(O)=O)C(C(C)C(O)=O)=C1O

InChI Identifier

InChI=1S/C30H24O13/c1-11(26(34)35)19-21(28(38)39)22-25(20(23(19)33)12(2)27(36)37)42-24-15(10-41-13(3)31)18(32)9-8-17(24)30(22)16-7-5-4-6-14(16)29(40)43-30/h4-9,11-12,32-33H,10H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)

InChI Key

PYBGDMOQKNVTIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Xanthene
Dibenzopyran
Diaryl ether
Isobenzofuranone
1-benzopyran
Phthalide
Hydroxybenzoic acid
Benzopyran
Benzofuranone
Isocoumaran
Isobenzofuran
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.09	ALOGPS
logP	3.57	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.21 m³·mol⁻¹	ChemAxon
Polarizability	56.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	258.037	30932474
DeepCCS	[M+Na]+	232.987	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.2547 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3176.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	125.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	719.1 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	865.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1111.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	600.0 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	1994.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	533.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	362.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	91.4 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	250.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester	CC(C(O)=O)C1=C2OC3=C(C=CC(O)=C3COC(C)=O)C3(OC(=O)C4=CC=CC=C34)C2=C(C(O)=O)C(C(C)C(O)=O)=C1O	6782.0	Standard polar	33892256
Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester	CC(C(O)=O)C1=C2OC3=C(C=CC(O)=C3COC(C)=O)C3(OC(=O)C4=CC=CC=C34)C2=C(C(O)=O)C(C(C)C(O)=O)=C1O	3532.8	Standard non polar	33892256
Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester	CC(C(O)=O)C1=C2OC3=C(C=CC(O)=C3COC(C)=O)C3(OC(=O)C4=CC=CC=C34)C2=C(C(O)=O)C(C(C)C(O)=O)=C1O	4593.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester GC-MS (TMS_3_10) - 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 - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester 10V, Positive-QTOF	splash10-001r-0000490000-17e56ef70dc476d32db9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester 20V, Positive-QTOF	splash10-000i-0000940000-3fe5d9dda24ad692c5a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester 40V, Positive-QTOF	splash10-000i-0000940000-bd8372bc89870032e754	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester 10V, Negative-QTOF	splash10-0006-0000190000-bc8e2a60b1692fd0c95b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester 20V, Negative-QTOF	splash10-0a4i-9000530000-9e61985c5c46e7306952	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester 40V, Negative-QTOF	splash10-05bb-4000920000-06d77394bb0b2da35aa9	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129730578

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 Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester (HMDB0249256)

MOL for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

3D MOL for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

3D SDF for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

3D-SDF for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

PDB for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

3D PDB for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

SMILES for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

INCHI for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

Structure for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

3D Structure for HMDB0249256 (Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra