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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:41:12 UTC

Update Date

2021-09-26 23:13:07 UTC

HMDB ID

HMDB0257028

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quin-2 acetoxymethyl ester

Description

Quin-2 acetoxymethyl ester, also known as quin2-am, belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Quin-2 acetoxymethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quin-2 acetoxymethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quin-2 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


  Mrv1652309112119412D          

 59 61  0  0  0  0            999 V2000
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   -9.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187  -10.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117  -10.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -9.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597  -10.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527  -10.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007  -11.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
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 57 59  1  0  0  0  0
M  END

HMDB0257028
     RDKit          3D
Quin-2 acetoxymethyl ester
102104  0  0  0  0  0  0  0  0999 V2000
   -5.8192    0.2704    6.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.0632    5.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.3382    4.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.1248    3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.3921    2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.1676    0.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    1.2006    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    1.5402   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    0.9608   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    2.5314   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    2.9300   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798    3.9892   -3.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137    4.5118   -4.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    5.6216   -5.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2971    4.0590   -4.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.1728    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -1.8339   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -1.2481   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3441   -2.2458   -4.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
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 57101  1  0
 59102  1  0
M  END


  Mrv1652309112119412D          

 59 61  0  0  0  0            999 V2000
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 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 43 44  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257028

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C2N=C(COC3=C(C=CC(C)=C3)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H43N3O18/c1-23-7-10-31(40(14-34(46)56-19-52-24(2)42)15-35(47)57-20-53-25(3)43)33(11-23)51-18-29-9-8-28-12-30(50-6)13-32(38(28)39-29)41(16-36(48)58-21-54-26(4)44)17-37(49)59-22-55-27(5)45/h7-13H,14-22H2,1-6H3

> <INCHI_KEY>
ANRZUBSJAOAXHS-UHFFFAOYSA-N

> <FORMULA>
C38H43N3O18

> <MOLECULAR_WEIGHT>
829.765

> <EXACT_MASS>
829.254161557

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
80.75052379374922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.291018874333332

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9312250276504215

> <JCHEM_POLAR_SURFACE_AREA>
248.22999999999993

> <JCHEM_REFRACTIVITY>
195.32250000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(acetyloxy)methyl ({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257028
     RDKit          3D
Quin-2 acetoxymethyl ester
102104  0  0  0  0  0  0  0  0999 V2000
   -5.8192    0.2704    6.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.0632    5.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.3382    4.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.1248    3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.3921    2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.1676    0.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    1.2006    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    1.5402   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    0.9608   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    2.5314   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    2.9300   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798    3.9892   -3.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137    4.5118   -4.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    5.6216   -5.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2971    4.0590   -4.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.1728    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -1.8339   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -1.2481   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -3.1650   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -3.7971   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.0663   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -3.0111   -3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.2458   -4.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -3.5862   -3.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    0.8897    3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    1.1745    2.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.6643    2.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    1.9793    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1079   -1.7996    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.8138    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -0.6794   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.4107   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -1.5762   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -2.6435   -1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448   -1.5354   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521   -2.5992   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -3.7640   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5368   -3.7359   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -4.9332   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -2.6467   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.8107   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.4757   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.5967   -1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    1.6023   -1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.8258   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    2.6309   -3.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    2.2358   -4.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    2.0681   -5.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    2.0281   -3.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    1.8878    4.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.6186    5.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.1183    4.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.8335    5.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.1283    7.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8209    1.3679    6.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925   -0.2614    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0884   -1.8434    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352   -1.1112   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -3.6892   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -4.8515   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -1.2815   -4.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -2.8226   -5.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -2.0874   -5.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    2.6832    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.6466    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9025   -0.3031    6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -2.7721    3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -2.4590    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -0.2138   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.4699   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -2.2923   -3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -2.8551   -4.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577   -5.6558   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -4.5815    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826   -5.4613   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1119   -1.2857   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.1567   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    3.6079   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.4397   -5.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    2.6485   -6.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    0.9773   -5.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    2.2855    4.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.7754    6.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    1.0283    6.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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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     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -11.145 -18.405   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -10.115 -19.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.609 -19.229   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.133 -17.764   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.578 -20.373   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.072 -20.053   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.041 -21.198   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.517 -22.662   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.487 -23.807   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.023 -22.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.652 -18.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.128 -20.189   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.097 -21.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -14.634 -20.510   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -15.110 -21.974   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -16.616 -22.294   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -17.092 -23.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.062 -24.904   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -18.598 -24.079   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.001 -16.170   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -1.334 -14.630   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.626 -10.913   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    4   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   29                                                       
CONECT   39   34   40                                                       
CONECT   40   39                                                            
CONECT   41   32   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   41   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0257028
HETATM    1  C1  UNL     1      -5.819   0.270   6.677  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.764   0.063   5.286  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.633   0.338   4.539  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.610   0.125   3.181  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.488   0.392   2.403  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.506   0.168   0.994  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.274   1.201   0.020  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.520   1.540  -0.758  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.607   0.961  -0.583  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.465   2.531  -1.705  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.551   2.930  -2.488  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.180   3.989  -3.371  1.00  0.00           O  
HETATM   13  C8  UNL     1      -6.114   4.512  -4.221  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.807   5.622  -5.173  1.00  0.00           C  
HETATM   15  O5  UNL     1      -7.297   4.059  -4.227  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.791  -1.173   0.543  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.656  -1.834  -0.130  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.589  -1.248  -0.390  1.00  0.00           O  
HETATM   19  O7  UNL     1      -2.794  -3.165  -0.484  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.702  -3.797  -1.136  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.504  -3.066  -2.341  1.00  0.00           O  
HETATM   22  C13 UNL     1      -2.571  -3.011  -3.253  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.344  -2.246  -4.503  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.651  -3.586  -3.004  1.00  0.00           O  
HETATM   25  C15 UNL     1      -2.380   0.890   3.072  1.00  0.00           C  
HETATM   26  N2  UNL     1      -1.268   1.175   2.399  1.00  0.00           N  
HETATM   27  C16 UNL     1      -0.144   1.664   2.951  1.00  0.00           C  
HETATM   28  C17 UNL     1       1.046   1.979   2.120  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.852   0.975   1.714  1.00  0.00           O  
HETATM   30  C18 UNL     1       2.637   0.026   2.239  1.00  0.00           C  
HETATM   31  C19 UNL     1       2.798  -0.125   3.598  1.00  0.00           C  
HETATM   32  C20 UNL     1       3.636  -1.142   4.042  1.00  0.00           C  
HETATM   33  C21 UNL     1       3.807  -1.303   5.521  1.00  0.00           C  
HETATM   34  C22 UNL     1       4.295  -1.983   3.171  1.00  0.00           C  
HETATM   35  C23 UNL     1       4.108  -1.800   1.817  1.00  0.00           C  
HETATM   36  C24 UNL     1       3.293  -0.814   1.328  1.00  0.00           C  
HETATM   37  N3  UNL     1       3.145  -0.679  -0.089  1.00  0.00           N  
HETATM   38  C25 UNL     1       4.352  -0.411  -0.839  1.00  0.00           C  
HETATM   39  C26 UNL     1       4.734  -1.576  -1.688  1.00  0.00           C  
HETATM   40  O11 UNL     1       4.069  -2.643  -1.692  1.00  0.00           O  
HETATM   41  O12 UNL     1       5.845  -1.535  -2.516  1.00  0.00           O  
HETATM   42  C27 UNL     1       6.252  -2.599  -3.338  1.00  0.00           C  
HETATM   43  O13 UNL     1       6.544  -3.764  -2.592  1.00  0.00           O  
HETATM   44  C28 UNL     1       7.537  -3.736  -1.628  1.00  0.00           C  
HETATM   45  C29 UNL     1       7.893  -4.933  -0.805  1.00  0.00           C  
HETATM   46  O14 UNL     1       8.148  -2.647  -1.458  1.00  0.00           O  
HETATM   47  C30 UNL     1       1.904  -0.811  -0.770  1.00  0.00           C  
HETATM   48  C31 UNL     1       1.491   0.476  -1.344  1.00  0.00           C  
HETATM   49  O15 UNL     1       0.373   0.597  -1.945  1.00  0.00           O  
HETATM   50  O16 UNL     1       2.271   1.602  -1.268  1.00  0.00           O  
HETATM   51  C32 UNL     1       1.835   2.826  -1.834  1.00  0.00           C  
HETATM   52  O17 UNL     1       1.636   2.631  -3.213  1.00  0.00           O  
HETATM   53  C33 UNL     1       2.620   2.236  -4.096  1.00  0.00           C  
HETATM   54  C34 UNL     1       2.263   2.068  -5.526  1.00  0.00           C  
HETATM   55  O18 UNL     1       3.772   2.028  -3.693  1.00  0.00           O  
HETATM   56  C35 UNL     1      -0.136   1.888   4.303  1.00  0.00           C  
HETATM   57  C36 UNL     1      -1.238   1.619   5.055  1.00  0.00           C  
HETATM   58  C37 UNL     1      -2.362   1.118   4.436  1.00  0.00           C  
HETATM   59  C38 UNL     1      -3.513   0.834   5.166  1.00  0.00           C  
HETATM   60  H1  UNL     1      -4.869  -0.128   7.135  1.00  0.00           H  
HETATM   61  H2  UNL     1      -6.698  -0.159   7.154  1.00  0.00           H  
HETATM   62  H3  UNL     1      -5.821   1.368   6.863  1.00  0.00           H  
HETATM   63  H4  UNL     1      -5.493  -0.261   2.707  1.00  0.00           H  
HETATM   64  H5  UNL     1      -2.489   0.871  -0.693  1.00  0.00           H  
HETATM   65  H6  UNL     1      -2.873   2.134   0.469  1.00  0.00           H  
HETATM   66  H7  UNL     1      -6.401   3.184  -1.855  1.00  0.00           H  
HETATM   67  H8  UNL     1      -5.818   2.061  -3.143  1.00  0.00           H  
HETATM   68  H9  UNL     1      -4.885   5.381  -5.715  1.00  0.00           H  
HETATM   69  H10 UNL     1      -6.614   5.784  -5.894  1.00  0.00           H  
HETATM   70  H11 UNL     1      -5.682   6.544  -4.555  1.00  0.00           H  
HETATM   71  H12 UNL     1      -4.088  -1.843   1.380  1.00  0.00           H  
HETATM   72  H13 UNL     1      -4.635  -1.111  -0.205  1.00  0.00           H  
HETATM   73  H14 UNL     1      -0.837  -3.689  -0.461  1.00  0.00           H  
HETATM   74  H15 UNL     1      -1.979  -4.852  -1.311  1.00  0.00           H  
HETATM   75  H16 UNL     1      -1.882  -1.282  -4.227  1.00  0.00           H  
HETATM   76  H17 UNL     1      -1.615  -2.823  -5.113  1.00  0.00           H  
HETATM   77  H18 UNL     1      -3.293  -2.087  -5.069  1.00  0.00           H  
HETATM   78  H19 UNL     1       1.674   2.683   2.760  1.00  0.00           H  
HETATM   79  H20 UNL     1       0.666   2.647   1.307  1.00  0.00           H  
HETATM   80  H21 UNL     1       2.305   0.518   4.325  1.00  0.00           H  
HETATM   81  H22 UNL     1       4.735  -1.853   5.775  1.00  0.00           H  
HETATM   82  H23 UNL     1       2.894  -1.774   5.971  1.00  0.00           H  
HETATM   83  H24 UNL     1       3.903  -0.303   6.017  1.00  0.00           H  
HETATM   84  H25 UNL     1       4.946  -2.772   3.552  1.00  0.00           H  
HETATM   85  H26 UNL     1       4.623  -2.459   1.105  1.00  0.00           H  
HETATM   86  H27 UNL     1       5.233  -0.214  -0.184  1.00  0.00           H  
HETATM   87  H28 UNL     1       4.262   0.470  -1.495  1.00  0.00           H  
HETATM   88  H29 UNL     1       7.196  -2.292  -3.834  1.00  0.00           H  
HETATM   89  H30 UNL     1       5.545  -2.855  -4.130  1.00  0.00           H  
HETATM   90  H31 UNL     1       7.058  -5.656  -0.820  1.00  0.00           H  
HETATM   91  H32 UNL     1       8.111  -4.582   0.220  1.00  0.00           H  
HETATM   92  H33 UNL     1       8.783  -5.461  -1.246  1.00  0.00           H  
HETATM   93  H34 UNL     1       2.025  -1.525  -1.640  1.00  0.00           H  
HETATM   94  H35 UNL     1       1.112  -1.286  -0.151  1.00  0.00           H  
HETATM   95  H36 UNL     1       0.902   3.157  -1.344  1.00  0.00           H  
HETATM   96  H37 UNL     1       2.596   3.608  -1.633  1.00  0.00           H  
HETATM   97  H38 UNL     1       1.231   2.440  -5.722  1.00  0.00           H  
HETATM   98  H39 UNL     1       2.941   2.649  -6.185  1.00  0.00           H  
HETATM   99  H40 UNL     1       2.334   0.977  -5.735  1.00  0.00           H  
HETATM  100  H41 UNL     1       0.760   2.285   4.780  1.00  0.00           H  
HETATM  101  H42 UNL     1      -1.287   1.775   6.129  1.00  0.00           H  
HETATM  102  H43 UNL     1      -3.458   1.028   6.239  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4    4   59
CONECT    4    5   63
CONECT    5    6   25   25
CONECT    6    7   16
CONECT    7    8   64   65
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   66   67
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   68   69   70
CONECT   16   17   71   72
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   73   74
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   75   76   77
CONECT   25   26   58
CONECT   26   27   27
CONECT   27   28   56
CONECT   28   29   78   79
CONECT   29   30
CONECT   30   31   31   36
CONECT   31   32   80
CONECT   32   33   34   34
CONECT   33   81   82   83
CONECT   34   35   84
CONECT   35   36   36   85
CONECT   36   37
CONECT   37   38   47
CONECT   38   39   86   87
CONECT   39   40   40   41
CONECT   41   42
CONECT   42   43   88   89
CONECT   43   44
CONECT   44   45   46   46
CONECT   45   90   91   92
CONECT   47   48   93   94
CONECT   48   49   49   50
CONECT   50   51
CONECT   51   52   95   96
CONECT   52   53
CONECT   53   54   55   55
CONECT   54   97   98   99
CONECT   56   57   57  100
CONECT   57   58  101
CONECT   58   59   59
CONECT   59  102
END

HMDB0257028
     RDKit          3D
Quin-2 acetoxymethyl ester
102104  0  0  0  0  0  0  0  0999 V2000
   -5.8192    0.2704    6.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.0632    5.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.3382    4.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.1248    3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.3921    2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.1676    0.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    1.2006    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    1.5402   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    0.9608   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    2.5314   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    2.9300   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798    3.9892   -3.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137    4.5118   -4.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    5.6216   -5.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2971    4.0590   -4.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.1728    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -1.8339   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -1.2481   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -3.1650   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -3.7971   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.0663   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -3.0111   -3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.2458   -4.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -3.5862   -3.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    0.8897    3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    1.1745    2.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.6643    2.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    1.9793    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    0.9754    1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    0.0256    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -0.1249    3.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -1.1422    4.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -1.3031    5.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -1.9829    3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -1.7996    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.8138    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -0.6794   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.4107   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -1.5762   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -2.6435   -1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448   -1.5354   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521   -2.5992   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -3.7640   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5368   -3.7359   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -4.9332   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -2.6467   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.8107   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.4757   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.5967   -1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    1.6023   -1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.8258   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    2.6309   -3.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    2.2358   -4.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    2.0681   -5.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    2.0281   -3.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    1.8878    4.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.6186    5.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.1183    4.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.8335    5.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.1283    7.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980   -0.1587    7.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    1.3679    6.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925   -0.2614    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    0.8710   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    2.1337    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008    3.1841   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    2.0610   -3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    5.3811   -5.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6135    5.7843   -5.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    6.5436   -4.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -1.8434    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352   -1.1112   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -3.6892   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -4.8515   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -1.2815   -4.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -2.8226   -5.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -2.0874   -5.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    2.6832    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.6466    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    0.5175    4.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353   -1.8532    5.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -1.7738    5.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -0.3031    6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -2.7721    3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -2.4590    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -0.2138   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.4699   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -2.2923   -3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -2.8551   -4.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577   -5.6558   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -4.5815    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826   -5.4613   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247   -1.5251   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -1.2857   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.1567   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    3.6079   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.4397   -5.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    2.6485   -6.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    0.9773   -5.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    2.2855    4.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.7754    6.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    1.0283    6.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 37 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 27 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59  3  1  0
 58 25  1  0
 36 30  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  4 63  1  0
  7 64  1  0
  7 65  1  0
 11 66  1  0
 11 67  1  0
 14 68  1  0
 14 69  1  0
 14 70  1  0
 16 71  1  0
 16 72  1  0
 20 73  1  0
 20 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 28 78  1  0
 28 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 38 86  1  0
 38 87  1  0
 42 88  1  0
 42 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 47 93  1  0
 47 94  1  0
 51 95  1  0
 51 96  1  0
 54 97  1  0
 54 98  1  0
 54 99  1  0
 56100  1  0
 57101  1  0
 59102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetic acid	HMDB
Quin2-am	HMDB
Quin2-acetoxymethyl ester	HMDB

Chemical Formula

C₃₈H₄₃N₃O₁₈

Average Molecular Weight

829.765

Monoisotopic Molecular Weight

829.254161557

IUPAC Name

(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate

Traditional Name

(acetyloxy)methyl ({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C2N=C(COC3=C(C=CC(C)=C3)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C=CC2=C1

InChI Identifier

InChI=1S/C38H43N3O18/c1-23-7-10-31(40(14-34(46)56-19-52-24(2)42)15-35(47)57-20-53-25(3)43)33(11-23)51-18-29-9-8-28-12-30(50-6)13-32(38(28)39-29)41(16-36(48)58-21-54-26(4)44)17-37(49)59-22-55-27(5)45/h7-13H,14-22H2,1-6H3

InChI Key

ANRZUBSJAOAXHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Aminoquinoline
Quinoline
Methoxyaniline
Aminophenyl ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aminotoluene
Phenoxy compound
Phenol ether
Anisole
Acylal
Alkyl aryl ether
Toluene
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Carboxylic acid ester
Tertiary amine
Azacycle
Ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	2.29	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	2.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	248.23 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	195.32 m³·mol⁻¹	ChemAxon
Polarizability	80.75 Å³	ChemAxon
Number of Rings	3	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+H]+	263.726	30932474
DeepCCS	[M-H]-	261.871	30932474
DeepCCS	[M-2H]-	295.652	30932474
DeepCCS	[M+Na]+	269.46	30932474
AllCCS	[M+H]+	276.7	32859911
AllCCS	[M+H-H2O]+	276.4	32859911
AllCCS	[M+NH4]+	276.8	32859911
AllCCS	[M+Na]+	276.9	32859911
AllCCS	[M-H]-	278.3	32859911
AllCCS	[M+Na-2H]-	282.9	32859911
AllCCS	[M+HCOO]-	287.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quin-2 acetoxymethyl ester	COC1=CC(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C2N=C(COC3=C(C=CC(C)=C3)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C=CC2=C1	5841.1	Standard polar	33892256
Quin-2 acetoxymethyl ester	COC1=CC(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C2N=C(COC3=C(C=CC(C)=C3)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C=CC2=C1	5214.0	Standard non polar	33892256
Quin-2 acetoxymethyl ester	COC1=CC(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C2N=C(COC3=C(C=CC(C)=C3)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C=CC2=C1	5525.5	Semi standard non polar	33892256

Spectra

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

94827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105103

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 Quin-2 acetoxymethyl ester (HMDB0257028)

MOL for HMDB0257028 (Quin-2 acetoxymethyl ester)

3D MOL for HMDB0257028 (Quin-2 acetoxymethyl ester)

3D SDF for HMDB0257028 (Quin-2 acetoxymethyl ester)

3D-SDF for HMDB0257028 (Quin-2 acetoxymethyl ester)

PDB for HMDB0257028 (Quin-2 acetoxymethyl ester)

3D PDB for HMDB0257028 (Quin-2 acetoxymethyl ester)

SMILES for HMDB0257028 (Quin-2 acetoxymethyl ester)

INCHI for HMDB0257028 (Quin-2 acetoxymethyl ester)

Structure for HMDB0257028 (Quin-2 acetoxymethyl ester)

3D Structure for HMDB0257028 (Quin-2 acetoxymethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized