Showing metabocard for Coenzyme F420 (MMDBc0005388)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:01:04 UTC
Update Date2022-08-31 06:23:45 UTC
Metabolite IDMMDBc0005388
Metabolite Identification
Common NameCoenzyme F420
DescriptionSCHEMBL16018850 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on SCHEMBL16018850.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca1f4fae8>


  Mrv1652305152101012D          

 53 55  0  0  0  0            999 V2000
   18.8565   -5.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940   -8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -5.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7315   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690  -10.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315  -11.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2065   -5.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190  -10.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565  -11.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190   -8.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190   -6.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1565   -6.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -6.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6940  -10.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7315   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -4.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -3.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190  -11.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6815   -7.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   -6.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -6.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -6.8211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  2  0  0  0  0
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 17  4  1  0  0  0  0
 18  9  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
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 25 12  1  0  0  0  0
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 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  2  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
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 52 12  1  0  0  0  0
 53 49  1  0  0  0  0
 53 50  2  0  0  0  0
 53 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007feca1f4fae8>

Download
3D SDF for #<Metabolite:0x00007feca1f4fae8>

  Mrv1652305152101012D          

 53 55  0  0  0  0            999 V2000
   18.8565   -5.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3940   -8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7315   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6315   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690  -10.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315  -11.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -6.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -5.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190  -10.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565  -11.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190   -8.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190   -6.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940   -7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -6.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6940  -10.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7315   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -4.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -3.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190  -11.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -5.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -7.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   -6.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -6.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -6.8211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  2  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
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 17  4  1  0  0  0  0
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 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
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 34 10  1  0  0  0  0
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 34 24  1  0  0  0  0
 35 14  2  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  2  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  2  0  0  0  0
 45 27  1  0  0  0  0
 46 28  2  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 51 11  1  0  0  0  0
 52 12  1  0  0  0  0
 53 49  1  0  0  0  0
 53 50  2  0  0  0  0
 53 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005388

> <DATABASE_NAME>
MIME

> <SMILES>
CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=CC(=O)C=CC2=CC2=C1N=C(O)N=C2O)C(O)=NC(CCC(O)=NC(CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)

> <INCHI_KEY>
XXFFZHQKSZLLIT-UHFFFAOYSA-N

> <FORMULA>
C29H36N5O18P

> <MOLECULAR_WEIGHT>
773.598

> <EXACT_MASS>
773.179296337

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.35815525471695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-carboxy-4-{[2-({[(5-{2,4-dihydroxy-8-oxo-8H,10H-pyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy](hydroxy)phosphoryl}oxy)-1-hydroxypropylidene]amino}-1-hydroxybutylidene)amino]pentanedioic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.3509909282791936

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9758236296547755

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3794193227662102

> <JCHEM_PKA_STRONGEST_BASIC>
3.4910061969729136

> <JCHEM_POLAR_SURFACE_AREA>
380.08000000000004

> <JCHEM_REFRACTIVITY>
177.11980000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca1f4fae8>
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PDB for #<Metabolite:0x00007feca1f4fae8>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      35.199 -10.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.289 -14.066   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      47.519 -12.733   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.809 -11.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.649 -14.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.269 -11.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.879 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.289 -16.734   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.209 -14.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.669 -16.734   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.049 -14.066   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.429 -11.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.519 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.979 -12.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.519 -18.067   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.189 -14.066   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.579 -10.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.979 -15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.899 -15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.589 -14.066   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.499 -12.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.359 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.979 -18.067   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.889 -11.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.289 -19.401   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.959 -15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.809  -8.732   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.979 -20.735   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      25.959 -12.733   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      32.119 -10.065   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      45.209 -19.401   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      47.519 -20.735   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      45.209 -16.734   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      45.209 -11.399   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      43.669 -14.066   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      41.359 -12.733   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      28.269 -14.066   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      20.569 -16.734   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.569 -14.066   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      40.589 -16.734   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      32.119 -12.733   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      49.829 -19.401   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      27.499 -15.400   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      25.189 -16.734   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.269  -8.732   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.579  -7.398   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      45.209 -22.068   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      36.739 -11.193   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      36.739 -14.273   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      38.279 -12.733   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      35.199 -12.733   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      36.739 -12.733   0.000  0.00  0.00           P+0
CONECT    1   12                                                            
CONECT    2    3   13                                                       
CONECT    3    2   14                                                       
CONECT    4    6   17                                                       
CONECT    5    7   16                                                       
CONECT    6    4   21                                                       
CONECT    7    5   22                                                       
CONECT    8   13   15                                                       
CONECT    9   14   18                                                       
CONECT   10   19   34                                                       
CONECT   11   20   51                                                       
CONECT   12    1   25   52                                                  
CONECT   13    2    8   18                                                  
CONECT   14    3    9   35                                                  
CONECT   15    8   24   26                                                  
CONECT   16    5   27   30                                                  
CONECT   17    4   28   31                                                  
CONECT   18    9   13   34                                                  
CONECT   19   10   23   36                                                  
CONECT   20   11   23   37                                                  
CONECT   21    6   30   38                                                  
CONECT   22    7   39   40                                                  
CONECT   23   19   20   41                                                  
CONECT   24   15   32   34                                                  
CONECT   25   12   31   42                                                  
CONECT   26   15   33   43                                                  
CONECT   27   16   44   45                                                  
CONECT   28   17   46   47                                                  
CONECT   29   32   33   48                                                  
CONECT   30   16   21                                                       
CONECT   31   17   25                                                       
CONECT   32   24   29                                                       
CONECT   33   26   29                                                       
CONECT   34   10   18   24                                                  
CONECT   35   14                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   53                                                            
CONECT   50   53                                                            
CONECT   51   11   53                                                       
CONECT   52   12   53                                                       
CONECT   53   49   50   51   52                                             
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

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3D PDB for #<Metabolite:0x00007feca1f4fae8>
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SMILES for #<Metabolite:0x00007feca1f4fae8>
CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=CC(=O)C=CC2=CC2=C1N=C(O)N=C2O)C(O)=NC(CCC(O)=NC(CCC(O)=O)C(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007feca1f4fae8>
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)
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SynonymsNot Available
Molecular FormulaC29H36N5O18P
Average Mass773.598
Monoisotopic Mass773.179296337
IUPAC Name2-[(4-carboxy-4-{[2-({[(5-{2,4-dihydroxy-8-oxo-8H,10H-pyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy](hydroxy)phosphoryl}oxy)-1-hydroxypropylidene]amino}-1-hydroxybutylidene)amino]pentanedioic acid
Traditional Name2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid
CAS Registry NumberNot Available
SMILES
CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=CC(=O)C=CC2=CC2=C1N=C(O)N=C2O)C(O)=NC(CCC(O)=NC(CCC(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)
InChI KeyXXFFZHQKSZLLIT-UHFFFAOYSA-N