Mrv1652307241822562D          

 46 47  0  0  0  0            999 V2000
 9997.151610000.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5785 9999.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.009510000.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.724210000.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.437810000.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4378 9999.3854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.7159 9998.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7159 9998.1611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4295 9997.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.1453 9998.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8651 9997.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5808 9998.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3006 9997.7742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.0143 9998.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7382 9997.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.0143 9999.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3006 9996.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.1453 9998.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0012 9997.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2868 9998.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5723 9997.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8578 9998.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1434 9997.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8578 9998.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0012 9996.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.153510000.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.867110000.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.153510001.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0095 9999.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.722710002.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.008210003.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7227 9999.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.291710000.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.291710001.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.722710001.8599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.008210001.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.008210000.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.722710000.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.437210000.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.437210001.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.579810001.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.865410001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.865410000.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.579810000.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.294310000.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.294310001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
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 14 16  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
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 38 32  1  6  0  0  0
 37 33  1  1  0  0  0
 36 34  1  6  0  0  0
 35 30  1  1  0  0  0
 39  1  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 45  3  1  0  0  0  0
 44  2  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062471

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N)C(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N4O15S/c27-11(24(40)41)4-5-17(33)30-12(23(39)29-7-18(34)35)9-46-16(25(42)43)6-13(32)10-2-1-3-14(19(10)28)44-26-22(38)21(37)20(36)15(8-31)45-26/h1-3,11-12,15-16,20-22,26,31,36-38H,4-9,27-28H2,(H,29,39)(H,30,33)(H,34,35)(H,40,41)(H,42,43)/t11-,12-,15+,16-,20+,21-,22+,26+/m0/s1

> <INCHI_KEY>
MUWBOANXAOJPLO-ROWCEFMGSA-N

> <FORMULA>
C26H36N4O15S

> <MOLECULAR_WEIGHT>
676.65

> <EXACT_MASS>
676.189787649

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.11961526963961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-{[(1S)-3-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-carboxy-3-oxopropyl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.483690433341188

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.248888808608393

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7900968883873638

> <JCHEM_PKA_STRONGEST_BASIC>
9.310560389535823

> <JCHEM_POLAR_SURFACE_AREA>
338.59000000000003

> <JCHEM_REFRACTIVITY>
153.17019999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-{[(1S)-3-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-carboxy-3-oxopropyl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062471

> <GENERIC_NAME>
Glutathionyl-3-hydroxykynurenine glucoside

$$$$