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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:46:08 UTC

Update Date

2021-09-26 22:52:29 UTC

HMDB ID

HMDB0244621

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide

Description

143120-27-8 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 143120-27-8. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclo(-d-tyr-arg-gly-asp-cys(carboxymethyl)-oh) sulfoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide 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


  Mrv1652309102123462D          

 46 47  0  0  0  0            999 V2000
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   -1.0164   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

HMDB0244621
     RDKit          3D
Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide
 82 83  0  0  0  0  0  0  0  0999 V2000
    7.1353   -3.3615    1.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490   -2.7879    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -1.8069    2.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8539   -2.5113   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9197   -0.2674    0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.0252    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4878    2.5729    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 36 76  1  0
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 44 82  1  0
M  END


  Mrv1652309102123462D          

 46 47  0  0  0  0            999 V2000
   -0.3020   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3020   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -7.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -8.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -8.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244621

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCC1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CS(=O)CC(NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N8O11S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-46(45)12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29)

> <INCHI_KEY>
DMXRDQJVBMEHPP-UHFFFAOYSA-N

> <FORMULA>
C26H36N8O11S

> <MOLECULAR_WEIGHT>
668.68

> <EXACT_MASS>
668.222425185

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.41125614431753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(carboxymethyl)-12-{3-[(diaminomethylidene)amino]propyl}-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1lambda4-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-7.236279512660749

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5181369300007193

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7778529770616776

> <JCHEM_PKA_STRONGEST_BASIC>
10.8472019521915

> <JCHEM_POLAR_SURFACE_AREA>
321.8

> <JCHEM_REFRACTIVITY>
157.8530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(carboxymethyl)-12-{3-[(diaminomethylidene)amino]propyl}-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1lambda4-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244621
     RDKit          3D
Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide
 82 83  0  0  0  0  0  0  0  0999 V2000
    7.1353   -3.3615    1.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490   -2.7879    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -1.8069    2.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -3.1459    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -2.5113   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -3.1315    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.6082    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.1450    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -0.2674    0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.0252    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.2345    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    2.1934    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    2.9428   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    3.3692   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    2.5961   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0538   -2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    4.2865   -2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    4.7249   -3.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    5.0502   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    4.6045   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.9454    1.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    2.5729    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    3.0382    3.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.7836    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    1.9489    1.8978 S   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6659    2.8904    2.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    1.7592    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    0.7346    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -0.1379    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -1.3651    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.3251    3.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    0.0671   -0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724   -1.2132   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910   -1.9768   -0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -1.7214   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -3.0436   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -4.0501   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -3.8356    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -5.3355   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -0.7599   -1.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.9061   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -0.6197   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.3771   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.6627   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.8526    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.7728    2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -3.9341    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -3.1853    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -2.0222    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -0.8537    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -2.6394   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.4217    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -4.2438    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -2.8944    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -3.2067    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -2.7405   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -1.0248    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.6814   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    2.8820    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    3.8207   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    2.2786   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.6236   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    2.4310   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    4.1499   -4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    5.9969   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    5.2023   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.1839    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.4119    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    3.8774    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.4923   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    2.7825    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.3726    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    0.7263    3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    0.6454   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -1.8854   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -2.9012   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -3.4481   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -5.9690   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.0872   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.2875   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -2.4609   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.0849   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45  8  1  0
 20 14  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  9 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 24 68  1  0
 24 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 31 73  1  0
 32 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 39 78  1  0
 40 79  1  0
 43 80  1  0
 43 81  1  0
 44 82  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.564  -1.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.897  -1.223   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.231  -1.993   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.565  -1.223   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.565   0.317   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.898  -1.993   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.898  -3.533   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -7.232  -4.303   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.566  -3.533   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.232  -5.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.898  -6.613   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.898  -8.153   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.232  -8.923   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.565  -8.923   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.231  -8.153   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.897  -8.923   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.897 -10.463   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.564  -8.153   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.564  -6.613   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.770  -5.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.104  -6.613   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.770  -4.303   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      -0.564  -3.533   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      -1.897  -4.303   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.770  -8.923   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.770 -10.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104 -11.233   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104 -12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.770 -13.543   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.564 -12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.564 -11.233   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.770 -15.083   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.565 -10.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.898 -11.233   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.898 -12.773   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -7.232 -13.543   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -7.232 -15.083   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -8.566 -15.853   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -5.898 -15.853   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -7.232  -1.223   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.232   0.317   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.566   1.087   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.898   1.087   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.897   0.317   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.231   1.087   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.564   1.087   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    1   24                                                  
CONECT   24   23                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   14   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    6   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    2   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

COMPND    HMDB0244621
HETATM    1  N1  UNL     1       7.135  -3.362   1.469  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.849  -2.788   1.203  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.351  -1.807   2.096  1.00  0.00           N  
HETATM    4  N3  UNL     1       5.157  -3.146   0.183  1.00  0.00           N  
HETATM    5  C2  UNL     1       3.854  -2.511  -0.018  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.813  -3.132   0.865  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.431  -2.608   0.723  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.210  -1.145   0.998  1.00  0.00           C  
HETATM    9  N4  UNL     1       1.920  -0.267   0.111  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.417   1.025   0.352  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.659   1.235   0.082  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.686   2.193   0.880  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.154   2.943  -0.319  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.328   3.369  -1.160  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.827   2.596  -2.162  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.898   3.054  -2.883  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.474   4.286  -2.604  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.555   4.725  -3.348  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.950   5.050  -1.585  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.874   4.604  -0.851  1.00  0.00           C  
HETATM   21  N5  UNL     1       0.745   1.945   1.913  1.00  0.00           N  
HETATM   22  C15 UNL     1      -0.488   2.573   2.167  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.729   3.038   3.341  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.607   2.784   1.219  1.00  0.00           C  
HETATM   25  S1  UNL     1      -3.075   1.949   1.898  1.00  0.00           S  
HETATM   26  O4  UNL     1      -3.666   2.890   2.935  1.00  0.00           O  
HETATM   27  C17 UNL     1      -4.247   1.759   0.567  1.00  0.00           C  
HETATM   28  C18 UNL     1      -5.309   0.735   0.870  1.00  0.00           C  
HETATM   29  C19 UNL     1      -4.975  -0.138   1.991  1.00  0.00           C  
HETATM   30  O5  UNL     1      -5.152  -1.365   1.898  1.00  0.00           O  
HETATM   31  O6  UNL     1      -4.453   0.325   3.198  1.00  0.00           O  
HETATM   32  N6  UNL     1      -5.795   0.067  -0.284  1.00  0.00           N  
HETATM   33  C20 UNL     1      -5.472  -1.213  -0.798  1.00  0.00           C  
HETATM   34  O7  UNL     1      -6.491  -1.977  -0.993  1.00  0.00           O  
HETATM   35  C21 UNL     1      -4.129  -1.721  -1.118  1.00  0.00           C  
HETATM   36  C22 UNL     1      -4.223  -3.044  -1.823  1.00  0.00           C  
HETATM   37  C23 UNL     1      -4.867  -4.050  -0.988  1.00  0.00           C  
HETATM   38  O8  UNL     1      -5.196  -3.836   0.185  1.00  0.00           O  
HETATM   39  O9  UNL     1      -5.146  -5.336  -1.490  1.00  0.00           O  
HETATM   40  N7  UNL     1      -3.389  -0.760  -1.935  1.00  0.00           N  
HETATM   41  C24 UNL     1      -2.046  -0.906  -2.305  1.00  0.00           C  
HETATM   42  O10 UNL     1      -1.734  -0.620  -3.510  1.00  0.00           O  
HETATM   43  C25 UNL     1      -0.965  -1.377  -1.367  1.00  0.00           C  
HETATM   44  N8  UNL     1      -1.057  -0.663  -0.111  1.00  0.00           N  
HETATM   45  C26 UNL     1      -0.272  -0.853   1.025  1.00  0.00           C  
HETATM   46  O11 UNL     1      -0.851  -0.773   2.149  1.00  0.00           O  
HETATM   47  H1  UNL     1       7.340  -3.934   2.305  1.00  0.00           H  
HETATM   48  H2  UNL     1       7.886  -3.185   0.780  1.00  0.00           H  
HETATM   49  H3  UNL     1       5.155  -2.022   3.113  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.178  -0.854   1.720  1.00  0.00           H  
HETATM   51  H5  UNL     1       3.587  -2.639  -1.076  1.00  0.00           H  
HETATM   52  H6  UNL     1       3.976  -1.422   0.162  1.00  0.00           H  
HETATM   53  H7  UNL     1       2.840  -4.244   0.734  1.00  0.00           H  
HETATM   54  H8  UNL     1       3.159  -2.894   1.929  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.690  -3.207   1.322  1.00  0.00           H  
HETATM   56  H10 UNL     1       1.182  -2.741  -0.385  1.00  0.00           H  
HETATM   57  H11 UNL     1       1.584  -1.025   2.072  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.064  -0.681  -0.875  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.484   2.882   1.338  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.564   3.821  -0.106  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.570   2.279  -1.001  1.00  0.00           H  
HETATM   62  H16 UNL     1       2.352   1.624  -2.361  1.00  0.00           H  
HETATM   63  H17 UNL     1       4.296   2.431  -3.685  1.00  0.00           H  
HETATM   64  H18 UNL     1       5.907   4.150  -4.076  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.391   5.997  -1.368  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.446   5.202  -0.035  1.00  0.00           H  
HETATM   67  H21 UNL     1       1.010   1.184   2.609  1.00  0.00           H  
HETATM   68  H22 UNL     1      -1.429   2.412   0.212  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.902   3.877   1.186  1.00  0.00           H  
HETATM   70  H24 UNL     1      -3.721   1.492  -0.355  1.00  0.00           H  
HETATM   71  H25 UNL     1      -4.682   2.782   0.370  1.00  0.00           H  
HETATM   72  H26 UNL     1      -6.184   1.373   1.268  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.115   0.726   3.862  1.00  0.00           H  
HETATM   74  H28 UNL     1      -6.531   0.645  -0.848  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.493  -1.885  -0.216  1.00  0.00           H  
HETATM   76  H30 UNL     1      -4.760  -2.901  -2.793  1.00  0.00           H  
HETATM   77  H31 UNL     1      -3.217  -3.448  -2.091  1.00  0.00           H  
HETATM   78  H32 UNL     1      -5.758  -5.969  -1.030  1.00  0.00           H  
HETATM   79  H33 UNL     1      -3.901   0.087  -2.266  1.00  0.00           H  
HETATM   80  H34 UNL     1      -0.007  -1.287  -1.877  1.00  0.00           H  
HETATM   81  H35 UNL     1      -1.100  -2.461  -1.144  1.00  0.00           H  
HETATM   82  H36 UNL     1      -1.816   0.085  -0.064  1.00  0.00           H  
CONECT    1    2   47   48
CONECT    2    3    4    4
CONECT    3   49   50
CONECT    4    5
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   45   57
CONECT    9   10   58
CONECT   10   11   11   12
CONECT   12   13   21   59
CONECT   13   14   60   61
CONECT   14   15   15   20
CONECT   15   16   62
CONECT   16   17   17   63
CONECT   17   18   19
CONECT   18   64
CONECT   19   20   20   65
CONECT   20   66
CONECT   21   22   67
CONECT   22   23   23   24
CONECT   24   25   68   69
CONECT   25   26   26   27
CONECT   27   28   70   71
CONECT   28   29   32   72
CONECT   29   30   30   31
CONECT   31   73
CONECT   32   33   74
CONECT   33   34   34   35
CONECT   35   36   40   75
CONECT   36   37   76   77
CONECT   37   38   38   39
CONECT   39   78
CONECT   40   41   79
CONECT   41   42   42   43
CONECT   43   44   80   81
CONECT   44   45   82
CONECT   45   46   46
END

HMDB0244621
     RDKit          3D
Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide
 82 83  0  0  0  0  0  0  0  0999 V2000
    7.1353   -3.3615    1.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490   -2.7879    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -1.8069    2.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -3.1459    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -2.5113   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -3.1315    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.6082    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.1450    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -0.2674    0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.0252    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.2345    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    2.1934    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    2.9428   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    3.3692   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    2.5961   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0538   -2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    4.2865   -2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    4.7249   -3.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    5.0502   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    4.6045   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.9454    1.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    2.5729    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    3.0382    3.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.7836    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    1.9489    1.8978 S   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6659    2.8904    2.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    1.7592    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    0.7346    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -0.1379    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -1.3651    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.3251    3.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    0.0671   -0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724   -1.2132   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910   -1.9768   -0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -1.7214   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -3.0436   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -4.0501   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -3.8356    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -5.3355   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -0.7599   -1.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.9061   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -0.6197   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.3771   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.6627   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.8526    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.7728    2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -3.9341    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -3.1853    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -2.0222    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -0.8537    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -2.6394   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.4217    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -4.2438    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -2.8944    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -3.2067    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -2.7405   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -1.0248    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.6814   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    2.8820    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    3.8207   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    2.2786   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.6236   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    2.4310   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    4.1499   -4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    5.9969   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    5.2023   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.1839    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.4119    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    3.8774    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.4923   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    2.7825    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.3726    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    0.7263    3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    0.6454   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -1.8854   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -2.9012   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -3.4481   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -5.9690   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.0872   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.2875   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -2.4609   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.0849   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45  8  1  0
 20 14  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  9 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 24 68  1  0
 24 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 31 73  1  0
 32 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 39 78  1  0
 40 79  1  0
 43 80  1  0
 43 81  1  0
 44 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyclo-S-ac-tyr-RGD-cys-OH (sulfoxide)	MeSH
Cyclo(S-acetyl-tyrosyl-arginyl-glycyl-aspartyl-cysteinyl-OH) (sulfoxide)	MeSH
Cyclo-S-ac-tyr-arg-gly-asp-cys-OH (sulfoxide)	MeSH
Cyclo(-D-tyr-arg-gly-asp-cys(carboxymethyl)-OH) sulphoxide	Generator

Chemical Formula

C₂₆H₃₆N₈O₁₁S

Average Molecular Weight

668.68

Monoisotopic Molecular Weight

668.222425185

IUPAC Name

6-(carboxymethyl)-12-{3-[(diaminomethylidene)amino]propyl}-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1lambda4-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid

Traditional Name

6-(carboxymethyl)-12-{3-[(diaminomethylidene)amino]propyl}-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1lambda4-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CS(=O)CC(NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(O)=O

InChI Identifier

InChI=1S/C26H36N8O11S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-46(45)12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29)

InChI Key

DMXRDQJVBMEHPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Sulfoxide
Azacycle
Carboxylic acid
Sulfinyl compound
Carboximidamide
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.4	ALOGPS
logP	-7.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	10.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	321.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.85 m³·mol⁻¹	ChemAxon
Polarizability	63.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	242.928	30932474
DeepCCS	[M-H]-	240.943	30932474
DeepCCS	[M-2H]-	274.184	30932474
DeepCCS	[M+Na]+	248.842	30932474
AllCCS	[M+H]+	241.8	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	242.4	32859911
AllCCS	[M+Na]+	242.5	32859911
AllCCS	[M-H]-	232.7	32859911
AllCCS	[M+Na-2H]-	235.5	32859911
AllCCS	[M+HCOO]-	238.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide	NC(N)=NCCCC1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CS(=O)CC(NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(O)=O	7039.1	Standard polar	33892256
Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide	NC(N)=NCCCC1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CS(=O)CC(NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(O)=O	5050.8	Standard non polar	33892256
Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide	NC(N)=NCCCC1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CS(=O)CC(NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(O)=O	6628.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide 10V, Positive-QTOF	splash10-014i-0000009000-a5f3c3b1e5e776f07d9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide 20V, Positive-QTOF	splash10-03xr-0000049000-3b613080294d671516ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide 40V, Positive-QTOF	splash10-052f-6300090000-1446d1c5cc6bb0d14bc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide 10V, Negative-QTOF	splash10-014i-0000009000-a81ec47f4bbe49fa2f7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide 20V, Negative-QTOF	splash10-052f-4000029000-33fcd8fa7e0fde021e00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide 40V, Negative-QTOF	splash10-0006-9000561000-1052548db8c7a4a6e610	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

28689595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71317605

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 Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide (HMDB0244621)

MOL for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

3D MOL for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

3D SDF for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

3D-SDF for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

PDB for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

3D PDB for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

SMILES for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

INCHI for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

Structure for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

3D Structure for HMDB0244621 (Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra