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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:05:50 UTC

Update Date

2021-09-26 23:17:56 UTC

HMDB ID

HMDB0260033

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid

Description

4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid 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 very few articles have been published on 4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid 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


  Mrv1652309122101062D          

 43 48  0  0  0  0            999 V2000
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END

HMDB0260033
     RDKit          3D
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xant...
 71 76  0  0  0  0  0  0  0  0999 V2000
   -4.2614    0.7311    2.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    0.5955    2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122101062D          

 43 48  0  0  0  0            999 V2000
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    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260033

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(C=C(NCCN(CC2=CC=CC=N2)CC2=CC=CC=N2)C=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)

> <INCHI_KEY>
CORIVNRIBACDOQ-UHFFFAOYSA-N

> <FORMULA>
C34H28N4O5

> <MOLECULAR_WEIGHT>
572.621

> <EXACT_MASS>
572.205970018

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.70271731214018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
1.352855494449684

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.283775102756735

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.291852739381193

> <JCHEM_PKA_STRONGEST_BASIC>
6.951289020011292

> <JCHEM_POLAR_SURFACE_AREA>
124.88000000000001

> <JCHEM_REFRACTIVITY>
175.49249999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260033
     RDKit          3D
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xant...
 71 76  0  0  0  0  0  0  0  0999 V2000
   -4.2614    0.7311    2.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    0.5955    2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.9884    4.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.0422    1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -0.0987    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -0.6354    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -1.0278    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -1.5561   -0.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -1.4807   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -0.0536   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.1786   -0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.5272   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    2.1681   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399    2.1380   -2.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    2.7544   -3.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.3949   -4.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    3.4185   -3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    2.8086   -1.8924 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -0.8365   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -1.8099    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -1.3264    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -2.1922    3.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -3.5347    2.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -4.0051    1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -3.1359    0.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.8624   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -0.3382    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -0.1658    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -1.1903    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -2.3788    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -3.3894    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988   -3.2405    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3717   -4.1356    0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9438   -2.0603    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711   -1.0092   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065    0.1158   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    1.1041   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.2817   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214    3.3099   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    4.5102   -2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    3.1618   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    2.0145   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411    0.9957   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    1.9763    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.1968    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.7647    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.0239   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -2.1732   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -1.8687    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    0.5720    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.3646   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    2.1541    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    1.5284   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    1.6310   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    2.7558   -4.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    3.8910   -4.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    3.9172   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -1.3343   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -0.3899   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -0.2493    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.7772    4.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -4.2026    3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -5.0822    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -1.1533   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -2.4642    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -4.3208    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717   -1.9308   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322    2.4001   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039    4.7323   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    3.9627   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    1.8769   -0.2677 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 27  4  1  0
 43 28  1  0
 18 13  1  0
 25 20  1  0
 35 29  1  0
 43 37  1  0
  3 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 26 64  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 38 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.574  -1.064   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       0.000 -12.320   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22   31                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   21   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34                                                            
CONECT   37    8   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0260033
HETATM    1  O1  UNL     1      -4.261   0.731   2.400  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.081   0.595   2.792  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.775   0.988   4.082  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.054   0.042   1.926  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.750  -0.099   2.384  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.190  -0.635   1.506  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.109  -1.028   0.221  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.851  -1.556  -0.669  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.290  -1.481  -0.414  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.776  -0.054  -0.503  1.00  0.00           C  
HETATM   11  N2  UNL     1       4.137   0.179  -0.301  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.578   1.527  -0.390  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.332   2.168  -1.700  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.240   2.138  -2.732  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.972   2.754  -3.954  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.756   3.395  -4.080  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.863   3.419  -3.049  1.00  0.00           C  
HETATM   18  N3  UNL     1       3.171   2.809  -1.892  1.00  0.00           N  
HETATM   19  C14 UNL     1       5.096  -0.836  -0.348  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.923  -1.810   0.748  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.835  -1.326   2.060  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.693  -2.192   3.115  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.633  -3.535   2.905  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.721  -4.005   1.600  1.00  0.00           C  
HETATM   25  N4  UNL     1       4.860  -3.136   0.592  1.00  0.00           N  
HETATM   26  C20 UNL     1      -1.440  -0.862  -0.185  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.408  -0.338   0.640  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.790  -0.166   0.219  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.686  -1.190   0.424  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.270  -2.379   1.027  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.188  -3.389   1.220  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.499  -3.240   0.827  1.00  0.00           C  
HETATM   33  O3  UNL     1      -7.372  -4.136   0.983  1.00  0.00           O  
HETATM   34  C27 UNL     1      -6.944  -2.060   0.220  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.071  -1.009  -0.001  1.00  0.00           C  
HETATM   36  O4  UNL     1      -6.407   0.116  -0.558  1.00  0.00           O  
HETATM   37  C29 UNL     1      -5.562   1.104  -0.760  1.00  0.00           C  
HETATM   38  C30 UNL     1      -6.012   2.282  -1.367  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.121   3.310  -1.574  1.00  0.00           C  
HETATM   40  O5  UNL     1      -5.492   4.510  -2.172  1.00  0.00           O  
HETATM   41  C32 UNL     1      -3.807   3.162  -1.181  1.00  0.00           C  
HETATM   42  C33 UNL     1      -3.343   2.015  -0.583  1.00  0.00           C  
HETATM   43  C34 UNL     1      -4.241   0.996  -0.382  1.00  0.00           C  
HETATM   44  H1  UNL     1      -2.805   1.976   4.311  1.00  0.00           H  
HETATM   45  H2  UNL     1      -0.469   0.197   3.386  1.00  0.00           H  
HETATM   46  H3  UNL     1       1.224  -0.765   1.859  1.00  0.00           H  
HETATM   47  H4  UNL     1       0.554  -2.024  -1.550  1.00  0.00           H  
HETATM   48  H5  UNL     1       2.844  -2.173  -1.066  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.428  -1.869   0.639  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.175   0.572   0.200  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.508   0.365  -1.538  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.167   2.154   0.454  1.00  0.00           H  
HETATM   53  H10 UNL     1       5.691   1.528  -0.198  1.00  0.00           H  
HETATM   54  H11 UNL     1       6.187   1.631  -2.614  1.00  0.00           H  
HETATM   55  H12 UNL     1       5.646   2.756  -4.779  1.00  0.00           H  
HETATM   56  H13 UNL     1       3.488   3.891  -5.000  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.921   3.917  -3.153  1.00  0.00           H  
HETATM   58  H15 UNL     1       5.080  -1.334  -1.348  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.130  -0.390  -0.205  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.884  -0.249   2.219  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.628  -1.777   4.129  1.00  0.00           H  
HETATM   62  H19 UNL     1       4.520  -4.203   3.752  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.672  -5.082   1.451  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.730  -1.153  -1.181  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.252  -2.464   1.319  1.00  0.00           H  
HETATM   66  H23 UNL     1      -4.902  -4.321   1.683  1.00  0.00           H  
HETATM   67  H24 UNL     1      -7.972  -1.931  -0.093  1.00  0.00           H  
HETATM   68  H25 UNL     1      -7.032   2.400  -1.674  1.00  0.00           H  
HETATM   69  H26 UNL     1      -6.404   4.732  -2.494  1.00  0.00           H  
HETATM   70  H27 UNL     1      -3.090   3.963  -1.337  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.321   1.877  -0.268  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   44
CONECT    4    5    5   27
CONECT    5    6   45
CONECT    6    7    7   46
CONECT    7    8   26
CONECT    8    9   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   19
CONECT   12   13   52   53
CONECT   13   14   14   18
CONECT   14   15   54
CONECT   15   16   16   55
CONECT   16   17   56
CONECT   17   18   18   57
CONECT   19   20   58   59
CONECT   20   21   21   25
CONECT   21   22   60
CONECT   22   23   23   61
CONECT   23   24   62
CONECT   24   25   25   63
CONECT   26   27   27   64
CONECT   27   28
CONECT   28   29   29   43
CONECT   29   30   35
CONECT   30   31   31   65
CONECT   31   32   66
CONECT   32   33   33   34
CONECT   34   35   35   67
CONECT   35   36
CONECT   36   37
CONECT   37   38   38   43
CONECT   38   39   68
CONECT   39   40   41   41
CONECT   40   69
CONECT   41   42   70
CONECT   42   43   43   71
END

HMDB0260033
     RDKit          3D
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xant...
 71 76  0  0  0  0  0  0  0  0999 V2000
   -4.2614    0.7311    2.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    0.5955    2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.9884    4.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.0422    1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -0.0987    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -0.6354    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -1.0278    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -1.5561   -0.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -1.4807   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -0.0536   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.1786   -0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.5272   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    2.1681   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399    2.1380   -2.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    2.7544   -3.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.3949   -4.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    3.4185   -3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    2.8086   -1.8924 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -0.8365   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -1.8099    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -1.3264    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -2.1922    3.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -3.5347    2.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -4.0051    1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -3.1359    0.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.8624   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -0.3382    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -0.1658    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -1.1903    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -2.3788    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -3.3894    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988   -3.2405    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3717   -4.1356    0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9438   -2.0603    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711   -1.0092   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065    0.1158   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    1.1041   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.2817   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214    3.3099   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    4.5102   -2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    3.1618   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    2.0145   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411    0.9957   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    1.9763    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.1968    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.7647    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.0239   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -2.1732   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -1.8687    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    0.5720    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.3646   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    2.1541    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    1.5284   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    1.6310   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    2.7558   -4.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    3.8910   -4.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    3.9172   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -1.3343   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -0.3899   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -0.2493    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.7772    4.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -4.2026    3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -5.0822    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -1.1533   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -2.4642    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -4.3208    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717   -1.9308   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322    2.4001   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039    4.7323   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    3.9627   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    1.8769   -0.2677 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 27  4  1  0
 43 28  1  0
 18 13  1  0
 25 20  1  0
 35 29  1  0
 43 37  1  0
  3 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 26 64  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 38 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate	Generator

Chemical Formula

C₃₄H₂₈N₄O₅

Average Molecular Weight

572.621

Monoisotopic Molecular Weight

572.205970018

IUPAC Name

4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

Traditional Name

4-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(C=C(NCCN(CC2=CC=CC=N2)CC2=CC=CC=N2)C=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

InChI Identifier

InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)

InChI Key

CORIVNRIBACDOQ-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
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
2-pyridylmethylamine
Aniline or substituted anilines
Phenylalkylamine
Benzoyl
Secondary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Pyridine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Azacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organic nitrogen compound
Organic oxygen 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)

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	4.7	ALOGPS
logP	1.35	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.88 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.49 m³·mol⁻¹	ChemAxon
Polarizability	60.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	237.158	32859911
AllCCS	[M+H-H2O]+	235.75	32859911
AllCCS	[M+Na]+	238.79	32859911
AllCCS	[M+NH4]+	238.43	32859911
AllCCS	[M-H]-	219.611	32859911
AllCCS	[M+Na-2H]-	220.281	32859911
AllCCS	[M+HCOO]-	221.178	32859911
DeepCCS	[M+H]+	227.578	30932474
DeepCCS	[M-H]-	225.395	30932474
DeepCCS	[M-2H]-	258.636	30932474
DeepCCS	[M+Na]+	233.649	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid	OC(=O)C1=C(C=C(NCCN(CC2=CC=CC=N2)CC2=CC=CC=N2)C=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2	6682.3	Standard polar	33892256
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid	OC(=O)C1=C(C=C(NCCN(CC2=CC=CC=N2)CC2=CC=CC=N2)C=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2	4005.8	Standard non polar	33892256
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid	OC(=O)C1=C(C=C(NCCN(CC2=CC=CC=N2)CC2=CC=CC=N2)C=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2	5452.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(CCN(CC2=CC=CC=N2)CC2=CC=CC=N2)[Si](C)(C)C)C=C1C1=C2C=CC(=O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C12	4984.0	Semi standard non polar	33892256
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(CCN(CC2=CC=CC=N2)CC2=CC=CC=N2)[Si](C)(C)C)C=C1C1=C2C=CC(=O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C12	4288.2	Standard non polar	33892256
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(CCN(CC2=CC=CC=N2)CC2=CC=CC=N2)[Si](C)(C)C)C=C1C1=C2C=CC(=O)C=C2OC2=CC(O[Si](C)(C)C)=CC=C12	6038.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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

17345764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid (HMDB0260033)

MOL for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D MOL for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D SDF for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D-SDF for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

PDB for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D PDB for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

SMILES for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

INCHI for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

Structure for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D Structure for HMDB0260033 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra