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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:02:52 UTC

Update Date

2021-09-26 23:00:29 UTC

HMDB ID

HMDB0249537

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Calcein

Description

Calcein, also known as oftasceina or fluorexon, 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 significant number of articles have been published on Calcein. This compound has been identified in human blood as reported by (PMID: 31557052 ). Calcein is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Calcein 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


  Mrv1652306131722042D          

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M  END

HMDB0249537
     RDKit          3D
Calcein
 71 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306131722042D          

 45 49  0  0  0  0            999 V2000
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   -2.7974   -1.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6680    2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    3.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    5.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    4.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    4.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    3.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  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
 14 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249537

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=CC=CC=C23)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

> <INCHI_KEY>
DEGAKNSWVGKMLS-UHFFFAOYSA-N

> <FORMULA>
C30H26N2O13

> <MOLECULAR_WEIGHT>
622.539

> <EXACT_MASS>
622.143488905

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.23168268021176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(7'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
-4.020893536946709

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9528116124008532

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5097104116107913

> <JCHEM_PKA_STRONGEST_BASIC>
7.218855289482437

> <JCHEM_POLAR_SURFACE_AREA>
231.66999999999996

> <JCHEM_REFRACTIVITY>
152.64390000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcein

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249537
     RDKit          3D
Calcein
 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.1864    4.9023    0.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    4.7166   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    5.5284   -0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    3.5999   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    2.6895   -1.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.8472   -2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    0.8563   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    0.3717   -3.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573    0.4303   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    2.4012    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.2030    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.1256    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -0.0287    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -1.0782    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -1.0029    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.1131    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769    0.1739    1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -2.2510    1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -2.3409    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -3.5257    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -3.6386    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -4.8423    2.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -2.5888    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.7712    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966   -1.4130    0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -1.0439    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    0.3016    2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    1.1413    1.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    0.8183    3.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -1.4937   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895   -1.7227   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -1.7904   -1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -1.9015   -2.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.4575    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.3006    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.0839    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    1.0162    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    1.6409    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    2.6357    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.9939   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    1.3318   -2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    0.6168   -3.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -0.4319   -3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -0.7299   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.0151   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8292    5.0998   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539    3.1136   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    4.1152   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    1.2791   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    2.4143   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -0.5286   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    3.3266    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947    2.5669    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.9223   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.8963    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    0.9496    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -4.3920    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -5.6071    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -3.4525    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -3.1237    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.3157    2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -1.7466    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    0.2440    4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -2.4029    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -0.6503    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.7550   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.6127    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    2.1624   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.8036   -4.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -0.9671   -4.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.5496   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 23 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 16 11  1  0
 35 19  1  0
 45 36  1  0
 36 13  1  0
 45 40  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 15 55  1  0
 17 56  1  0
 20 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 33 66  1  0
 34 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 44 71  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0       8.949   0.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.474   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.968   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.937   1.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.412  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.919  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.166  -1.279   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.166  -2.819   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.921  -0.373   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.397   1.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.024   2.498   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.555   2.658   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.182   4.065   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.277   5.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.746   5.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.119   3.744   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.587   3.583   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.960   2.177   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.865   0.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.239  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.707  -0.637   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.198   0.609   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.429   2.016   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.730   0.449   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.080  -2.043   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.451  -2.204   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.078  -3.611   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.610  -3.771   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.237  -5.178   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.515  -2.525   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.356  -0.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.888  -1.118   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.793   0.128   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.222  -1.888   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.904   6.718   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.714   4.225   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.340   5.632   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.436   6.878   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.062   8.285   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.158   9.531   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.594   8.446   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.872   5.793   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.499   7.199   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.499   8.739   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.030   7.360   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11   19                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   14                                                            
CONECT   36   13   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0249537
HETATM    1  O1  UNL     1      -5.186   4.902   0.567  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.788   4.717  -0.411  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.906   5.528  -0.823  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.546   3.600  -1.433  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.520   2.690  -1.084  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.093   1.847  -2.110  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.036   0.856  -2.662  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.835   0.372  -3.809  1.00  0.00           O  
HETATM    9  O4  UNL     1      -6.157   0.430  -1.946  1.00  0.00           O  
HETATM   10  C5  UNL     1      -4.301   2.401   0.274  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.485   1.203   0.589  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.135   1.126   0.367  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.391  -0.029   0.740  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.031  -1.078   1.326  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.413  -1.003   1.560  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.130   0.113   1.200  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.477   0.174   1.431  1.00  0.00           O  
HETATM   18  O6  UNL     1      -1.371  -2.251   1.714  1.00  0.00           O  
HETATM   19  C12 UNL     1      -0.010  -2.341   1.528  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.654  -3.526   1.879  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.013  -3.639   1.715  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.686  -4.842   2.070  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.746  -2.589   1.210  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.205  -2.771   1.003  1.00  0.00           C  
HETATM   25  N2  UNL     1       4.797  -1.413   0.792  1.00  0.00           N  
HETATM   26  C17 UNL     1       5.304  -1.044   2.137  1.00  0.00           C  
HETATM   27  C18 UNL     1       5.813   0.302   2.234  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.745   1.141   1.267  1.00  0.00           O  
HETATM   29  O9  UNL     1       6.415   0.818   3.382  1.00  0.00           O  
HETATM   30  C19 UNL     1       5.907  -1.494  -0.106  1.00  0.00           C  
HETATM   31  C20 UNL     1       5.590  -1.723  -1.477  1.00  0.00           C  
HETATM   32  O10 UNL     1       4.212  -1.790  -1.725  1.00  0.00           O  
HETATM   33  O11 UNL     1       6.244  -1.902  -2.639  1.00  0.00           O  
HETATM   34  C21 UNL     1       2.081  -1.457   0.872  1.00  0.00           C  
HETATM   35  C22 UNL     1       0.698  -1.301   1.012  1.00  0.00           C  
HETATM   36  C23 UNL     1       0.047  -0.084   0.480  1.00  0.00           C  
HETATM   37  O12 UNL     1       0.730   1.016   1.000  1.00  0.00           O  
HETATM   38  C24 UNL     1       1.459   1.641   0.095  1.00  0.00           C  
HETATM   39  O13 UNL     1       2.262   2.636   0.230  1.00  0.00           O  
HETATM   40  C25 UNL     1       1.227   0.994  -1.219  1.00  0.00           C  
HETATM   41  C26 UNL     1       1.736   1.332  -2.477  1.00  0.00           C  
HETATM   42  C27 UNL     1       1.333   0.617  -3.566  1.00  0.00           C  
HETATM   43  C28 UNL     1       0.411  -0.432  -3.344  1.00  0.00           C  
HETATM   44  C29 UNL     1      -0.060  -0.730  -2.104  1.00  0.00           C  
HETATM   45  C30 UNL     1       0.336  -0.015  -0.993  1.00  0.00           C  
HETATM   46  H1  UNL     1      -7.829   5.100  -0.745  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.554   3.114  -1.561  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.282   4.115  -2.380  1.00  0.00           H  
HETATM   49  H4  UNL     1      -3.154   1.279  -1.778  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.681   2.414  -3.023  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.096  -0.529  -1.558  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.526   3.327   0.524  1.00  0.00           H  
HETATM   53  H8  UNL     1      -5.095   2.567   0.981  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.581   1.922  -0.106  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.857  -1.896   2.047  1.00  0.00           H  
HETATM   56  H11 UNL     1      -6.012   0.950   1.164  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.115  -4.392   2.277  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.081  -5.607   2.417  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.498  -3.452   0.235  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.575  -3.124   2.000  1.00  0.00           H  
HETATM   61  H16 UNL     1       4.578  -1.316   2.931  1.00  0.00           H  
HETATM   62  H17 UNL     1       6.224  -1.747   2.206  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.604   0.244   4.177  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.534  -2.403   0.280  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.629  -0.650   0.046  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.936  -2.755  -3.160  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.632  -0.613   0.472  1.00  0.00           H  
HETATM   68  H23 UNL     1       2.449   2.162  -2.561  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.678   0.804  -4.576  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.123  -0.967  -4.257  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.770  -1.550  -1.995  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   46
CONECT    4    5   47   48
CONECT    5    6   10
CONECT    6    7   49   50
CONECT    7    8    8    9
CONECT    9   51
CONECT   10   11   52   53
CONECT   11   12   12   16
CONECT   12   13   54
CONECT   13   14   14   36
CONECT   14   15   18
CONECT   15   16   16   55
CONECT   16   17
CONECT   17   56
CONECT   18   19
CONECT   19   20   20   35
CONECT   20   21   57
CONECT   21   22   23   23
CONECT   22   58
CONECT   23   24   34
CONECT   24   25   59   60
CONECT   25   26   30
CONECT   26   27   61   62
CONECT   27   28   28   29
CONECT   29   63
CONECT   30   31   64   65
CONECT   31   32   32   33
CONECT   33   66
CONECT   34   35   35   67
CONECT   35   36
CONECT   36   37   45
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   41   45
CONECT   41   42   68
CONECT   42   43   43   69
CONECT   43   44   70
CONECT   44   45   45   71
END

HMDB0249537
     RDKit          3D
Calcein
 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.1864    4.9023    0.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    4.7166   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    5.5284   -0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    3.5999   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    2.6895   -1.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.8472   -2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    0.8563   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    0.3717   -3.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573    0.4303   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    2.4012    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.2030    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.1256    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -0.0287    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -1.0782    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -1.0029    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.1131    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769    0.1739    1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -2.2510    1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -2.3409    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -3.5257    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -3.6386    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -4.8423    2.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -2.5888    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.7712    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966   -1.4130    0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -1.0439    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    0.3016    2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    1.1413    1.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    0.8183    3.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -1.4937   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895   -1.7227   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -1.7904   -1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -1.9015   -2.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.4575    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.3006    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.0839    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    1.0162    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    1.6409    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    2.6357    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.9939   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    1.3318   -2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    0.6168   -3.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -0.4319   -3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -0.7299   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.0151   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8292    5.0998   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539    3.1136   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    4.1152   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    1.2791   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    2.4143   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -0.5286   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    3.3266    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947    2.5669    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.9223   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.8963    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    0.9496    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -4.3920    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -5.6071    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -3.4525    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -3.1237    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.3157    2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -1.7466    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    0.2440    4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -2.4029    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -0.6503    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.7550   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.6127    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    2.1624   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.8036   -4.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -0.9671   -4.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.5496   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 23 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 16 11  1  0
 35 19  1  0
 45 36  1  0
 36 13  1  0
 45 40  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 15 55  1  0
 17 56  1  0
 20 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 33 66  1  0
 34 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 44 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein	ChEBI
2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein	ChEBI
N,N'-(3',6'-dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)	ChEBI
Oftasceina	ChEBI
Oftasceine	ChEBI
Oftasceinum	ChEBI
Fluorexon	HMDB

Chemical Formula

C₃₀H₂₆N₂O₁₃

Average Molecular Weight

622.539

Monoisotopic Molecular Weight

622.143488905

IUPAC Name

2-{[(7'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetic acid

Traditional Name

calcein

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=CC=CC=C23)C=C1O

InChI Identifier

InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChI Key

DEGAKNSWVGKMLS-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
Dibenzopyran
Xanthene
Diaryl ether
Alpha-amino acid
Alpha-amino acid or derivatives
Benzofuranone
Benzopyran
Isobenzofuranone
Phthalide
1-benzopyran
Isocoumaran
Isobenzofuran
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Lactone
Tertiary amine
Tertiary aliphatic amine
Ether
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

xanthene dye (CHEBI:51903 )

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	2.04	ALOGPS
logP	-4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	7.22	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	231.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	152.64 m³·mol⁻¹	ChemAxon
Polarizability	59.23 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]-	258.222	30932474
DeepCCS	[M+Na]+	232.703	30932474
AllCCS	[M+H]+	233.1	32859911
AllCCS	[M+H-H2O]+	232.1	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.3	32859911
AllCCS	[M-H]-	229.7	32859911
AllCCS	[M+Na-2H]-	231.5	32859911
AllCCS	[M+HCOO]-	233.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.4512 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2496.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	136.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	592.7 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	715.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	200.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	913.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	496.6 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	1866.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	540.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	82.7 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	436.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calcein	OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=CC=CC=C23)C=C1O	5969.6	Standard polar	33892256
Calcein	OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=CC=CC=C23)C=C1O	3725.9	Standard non polar	33892256
Calcein	OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=CC=CC=C23)C=C1O	5539.2	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 - Calcein GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcein GC-MS (TBDMS_2_5) - 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 - Calcein 10V, Positive-QTOF	splash10-00fr-0010497000-aac56223efa244982306	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 20V, Positive-QTOF	splash10-002f-1112892000-beade986cde291aead30	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 40V, Positive-QTOF	splash10-0006-0761950000-0c557b7dbe71eddaf490	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 10V, Negative-QTOF	splash10-00di-0100049000-47fc0df0d6e982b8adbd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 20V, Negative-QTOF	splash10-00c0-0200094000-41f8c69bfad88d8eec5f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 40V, Negative-QTOF	splash10-001i-4901020000-5262e87344be475d83a0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 10V, Positive-QTOF	splash10-0abc-0000709000-18a9b5c3b1e76d70c4ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 20V, Positive-QTOF	splash10-0a4i-0009100000-ce52b6899374875c319f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 40V, Positive-QTOF	splash10-0a4i-0009000000-e2e831cd7fbdcaed1bc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 10V, Negative-QTOF	splash10-00di-0000329000-c203363f80ac797710e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 20V, Negative-QTOF	splash10-00m0-3100191000-8e9b5b069726cb625d19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcein 40V, Negative-QTOF	splash10-00dr-9300310000-38cf542124c0c2bbe274	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

DB11184

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Calcein

METLIN ID

Not Available

PubChem Compound

65079

PDB ID

Not Available

ChEBI ID

51903

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 Calcein (HMDB0249537)

MOL for HMDB0249537 (Calcein)

3D MOL for HMDB0249537 (Calcein)

3D SDF for HMDB0249537 (Calcein)

3D-SDF for HMDB0249537 (Calcein)

PDB for HMDB0249537 (Calcein)

3D PDB for HMDB0249537 (Calcein)

SMILES for HMDB0249537 (Calcein)

INCHI for HMDB0249537 (Calcein)

Structure for HMDB0249537 (Calcein)

3D Structure for HMDB0249537 (Calcein)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra