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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:55 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030457

Secondary Accession Numbers

HMDB30457

Metabolite Identification

Common Name

Cyclochlorotine

Description

Cyclochlorotine, also known as chloropeptide, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Cyclochlorotine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241217182D          

 38 40  0  0  0  0            999 V2000
   -2.8438    1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    3.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1852    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5039   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -1.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
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 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0030457
     RDKit          3D
Cyclochlorotine
 69 71  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241217182D          

 38 40  0  0  0  0            999 V2000
   -2.8438    1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 35  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030457

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(NC(=O)C(CO)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)

> <INCHI_KEY>
PMBVHCCVEPYDSN-UHFFFAOYSA-N

> <FORMULA>
C24H31Cl2N5O7

> <MOLECULAR_WEIGHT>
572.438

> <EXACT_MASS>
571.160053785

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.80186852990961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17,18-dichloro-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.657546847999999

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.87025541867856

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.847729699526441

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443981388717496

> <JCHEM_POLAR_SURFACE_AREA>
177.17

> <JCHEM_REFRACTIVITY>
134.79279999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropeptide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030457
     RDKit          3D
Cyclochlorotine
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.1307    3.4940   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.7249    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    1.6486   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.6890   -1.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.2691   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -0.4422   -1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.0221    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.9396    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    0.2755    0.3545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856   -2.2759    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291   -3.2544    2.4091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -2.9301   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -2.4470    0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -3.1800    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -4.2445    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -2.8250    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -4.1591   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -4.9017    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.0943   -1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.2898   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.4940   -2.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.3015   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    0.1006   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.1404   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -0.5429    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -0.5105    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.2104   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    0.9035   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    0.8559   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    0.2898    0.9412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.5254    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.7131    2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.6360    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    3.9466    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    3.9073    2.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    2.7160   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    2.2742   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    2.4343   -2.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    3.8858   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    4.4172   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    2.9290   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    3.4426    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    2.3610    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    1.1280    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.7222   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -0.5735    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.7118    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -2.1849    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -4.0258    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -2.6871   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.2444    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -4.6949   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -4.0412   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -5.8745    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.1512   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.6322   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.9390    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.8595   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -1.1145    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -1.0500    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    0.2135   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027    1.4591   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.4199   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -0.6123    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    2.5461    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    4.8019    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    3.9770    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    4.8607    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    3.1519   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37  3  1  0
 13  7  1  0
 29 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.308   3.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.541   4.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.386   6.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.847   6.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.616   5.617   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.924   4.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.693   3.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.000   1.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.308   0.385   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.230  -0.693   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.078  -2.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.691  -3.001   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.847  -3.155   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.847  -4.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.232  -5.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.155  -4.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.386  -2.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.310  -1.462   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.155   0.077   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.079   1.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.616   2.693   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.078   3.154   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.462   4.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.923   5.925   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.462   6.232   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.154   3.462   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.230   4.539   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.691   6.078   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.618   1.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.541  -0.077   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.308  -3.155   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.693  -2.693   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.847  -0.077   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.308  -4.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.694   3.769   0.000  0.00  0.00           O+0
HETATM   36 Cl   UNK     0       2.693  -6.695   0.000  0.00  0.00          Cl+0
HETATM   37 Cl   UNK     0       4.694  -4.233   0.000  0.00  0.00          Cl+0
HETATM   38  O   UNK     0       4.849  -1.771   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11   13   34                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17   37                                                  
CONECT   17   13   16   18                                                  
CONECT   18   17   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    7   27                                                       
CONECT   27   23   26   28                                                  
CONECT   28   27                                                            
CONECT   29   20   30                                                       
CONECT   30   29                                                            
CONECT   31   11   32                                                       
CONECT   32   31                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   21                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   18                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0030457
HETATM    1  C1  UNL     1      -3.131   3.494  -1.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.608   2.725   0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.620   1.649  -0.297  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.244   0.689  -1.202  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.215  -0.269  -0.782  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.182  -0.442  -1.602  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.144  -1.022   0.494  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.516  -0.940   1.146  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -5.551   0.276   0.355  1.00  0.00          CL  
HETATM   10  C7  UNL     1      -5.186  -2.276   0.931  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -5.129  -3.254   2.409  1.00  0.00          CL  
HETATM   12  C8  UNL     1      -4.283  -2.930  -0.102  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.987  -2.447   0.330  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.795  -3.180   0.567  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.839  -4.244   1.286  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.449  -2.825   0.046  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.253  -4.159  -0.258  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.288  -4.902   0.895  1.00  0.00           O  
HETATM   19  N3  UNL     1      -0.458  -2.094  -1.175  1.00  0.00           N  
HETATM   20  C12 UNL     1       0.646  -1.290  -1.539  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.500  -0.494  -2.503  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.970  -1.302  -0.880  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.402   0.101  -0.433  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.903   0.140  -0.474  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.662  -0.543   0.452  1.00  0.00           C  
HETATM   26  C17 UNL     1       6.039  -0.511   0.420  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.702   0.210  -0.546  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.960   0.903  -1.485  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.581   0.856  -1.432  1.00  0.00           C  
HETATM   30  N4  UNL     1       1.989   0.290   0.941  1.00  0.00           N  
HETATM   31  C21 UNL     1       1.772   1.525   1.583  1.00  0.00           C  
HETATM   32  O5  UNL     1       2.380   1.713   2.696  1.00  0.00           O  
HETATM   33  C22 UNL     1       0.921   2.636   1.121  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.587   3.947   1.562  1.00  0.00           C  
HETATM   35  O6  UNL     1       1.813   3.907   2.932  1.00  0.00           O  
HETATM   36  N5  UNL     1       0.707   2.716  -0.284  1.00  0.00           N  
HETATM   37  C24 UNL     1      -0.450   2.274  -0.967  1.00  0.00           C  
HETATM   38  O7  UNL     1      -0.464   2.434  -2.236  1.00  0.00           O  
HETATM   39  H1  UNL     1      -4.162   3.886  -0.902  1.00  0.00           H  
HETATM   40  H2  UNL     1      -2.510   4.417  -1.253  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.152   2.929  -2.010  1.00  0.00           H  
HETATM   42  H4  UNL     1      -2.043   3.443   0.759  1.00  0.00           H  
HETATM   43  H5  UNL     1      -3.441   2.361   0.710  1.00  0.00           H  
HETATM   44  H6  UNL     1      -1.246   1.128   0.608  1.00  0.00           H  
HETATM   45  H7  UNL     1      -1.946   0.722  -2.225  1.00  0.00           H  
HETATM   46  H8  UNL     1      -2.362  -0.574   1.139  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.469  -0.712   2.213  1.00  0.00           H  
HETATM   48  H10 UNL     1      -6.227  -2.185   0.566  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.409  -4.026   0.001  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.543  -2.687  -1.135  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.131  -2.244   0.796  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.434  -4.695  -0.978  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.193  -4.041  -0.790  1.00  0.00           H  
HETATM   54  H16 UNL     1       0.329  -5.874   0.745  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.277  -2.151  -1.806  1.00  0.00           H  
HETATM   56  H18 UNL     1       2.765  -1.632  -1.612  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.980  -1.939   0.018  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.059   0.860  -1.132  1.00  0.00           H  
HETATM   59  H21 UNL     1       4.199  -1.115   1.218  1.00  0.00           H  
HETATM   60  H22 UNL     1       6.639  -1.050   1.151  1.00  0.00           H  
HETATM   61  H23 UNL     1       7.782   0.213  -0.541  1.00  0.00           H  
HETATM   62  H24 UNL     1       6.503   1.459  -2.229  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.044   1.420  -2.196  1.00  0.00           H  
HETATM   64  H26 UNL     1       1.847  -0.612   1.500  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.034   2.546   1.703  1.00  0.00           H  
HETATM   66  H28 UNL     1       0.997   4.802   1.229  1.00  0.00           H  
HETATM   67  H29 UNL     1       2.580   3.977   1.061  1.00  0.00           H  
HETATM   68  H30 UNL     1       1.889   4.861   3.230  1.00  0.00           H  
HETATM   69  H31 UNL     1       1.495   3.152  -0.852  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   37   44
CONECT    4    5   45
CONECT    5    6    6    7
CONECT    7    8   13   46
CONECT    8    9   10   47
CONECT   10   11   12   48
CONECT   12   13   49   50
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   19   51
CONECT   17   18   52   53
CONECT   18   54
CONECT   19   20   55
CONECT   20   21   21   22
CONECT   22   23   56   57
CONECT   23   24   30   58
CONECT   24   25   25   29
CONECT   25   26   59
CONECT   26   27   27   60
CONECT   27   28   61
CONECT   28   29   29   62
CONECT   29   63
CONECT   30   31   64
CONECT   31   32   32   33
CONECT   33   34   36   65
CONECT   34   35   66   67
CONECT   35   68
CONECT   36   37   69
CONECT   37   38   38
END

HMDB0030457
     RDKit          3D
Cyclochlorotine
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.1307    3.4940   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.7249    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    1.6486   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.6890   -1.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.2691   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -0.4422   -1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.0221    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.9396    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    0.2755    0.3545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856   -2.2759    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291   -3.2544    2.4091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -2.9301   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -2.4470    0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -3.1800    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -4.2445    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -2.8250    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -4.1591   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -4.9017    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.0943   -1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.2898   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.4940   -2.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.3015   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    0.1006   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.1404   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -0.5429    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -0.5105    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.2104   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    0.9035   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    0.8559   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    0.2898    0.9412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.5254    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.7131    2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.6360    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    3.9466    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    3.9073    2.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    2.7160   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    2.2742   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    2.4343   -2.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    3.8858   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    4.4172   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    2.9290   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    3.4426    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    2.3610    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    1.1280    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.7222   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -0.5735    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.7118    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -2.1849    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -4.0258    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -2.6871   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.2444    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -4.6949   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -4.0412   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -5.8745    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.1512   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.6322   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.9390    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.8595   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -1.1145    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -1.0500    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    0.2135   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027    1.4591   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.4199   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -0.6123    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    2.5461    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    4.8019    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    3.9770    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    4.8607    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    3.1519   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37  3  1  0
 13  7  1  0
 29 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyclic[3-phenyl-b-alanylseryl-3,4-dichloroprolylaminobutyrylseryl], 9ci	HMDB
Chloropeptide	HMDB
Cyclochlorotine	MeSH

Chemical Formula

C₂₄H₃₁Cl₂N₅O₇

Average Molecular Weight

572.438

Monoisotopic Molecular Weight

571.160053785

IUPAC Name

17,18-dichloro-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone

Traditional Name

chloropeptide

CAS Registry Number

12663-46-6

SMILES

CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(NC(=O)C(CO)NC1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)

InChI Key

PMBVHCCVEPYDSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Nitrogen mustard
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0030457)

Exogenous

Food

Food (HMDB: HMDB0030457)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	255 °C	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
Water Solubility	0.4 g/L	ALOGPS
logP	0.05	ALOGPS
logP	-1.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	177.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.79 m³·mol⁻¹	ChemAxon
Polarizability	54.8 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.24	30932474
DeepCCS	[M-H]-	222.844	30932474
DeepCCS	[M-2H]-	255.727	30932474
DeepCCS	[M+Na]+	231.152	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	221.5	32859911
AllCCS	[M+NH4]+	223.9	32859911
AllCCS	[M+Na]+	224.2	32859911
AllCCS	[M-H]-	217.3	32859911
AllCCS	[M+Na-2H]-	219.0	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclochlorotine	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(NC(=O)C(CO)NC1=O)C1=CC=CC=C1	6047.9	Standard polar	33892256
Cyclochlorotine	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(NC(=O)C(CO)NC1=O)C1=CC=CC=C1	4142.9	Standard non polar	33892256
Cyclochlorotine	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(NC(=O)C(CO)NC1=O)C1=CC=CC=C1	4898.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclochlorotine,1TMS,isomer #1	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)NC1=O	4930.8	Semi standard non polar	33892256
Cyclochlorotine,1TMS,isomer #2	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)NC1=O	4931.1	Semi standard non polar	33892256
Cyclochlorotine,1TMS,isomer #3	CCC1C(=O)NC(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4778.2	Semi standard non polar	33892256
Cyclochlorotine,1TMS,isomer #4	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)NC1=O	4763.3	Semi standard non polar	33892256
Cyclochlorotine,1TMS,isomer #5	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4674.5	Semi standard non polar	33892256
Cyclochlorotine,1TMS,isomer #6	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)N([Si](C)(C)C)C1=O	4766.0	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #1	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)NC1=O	4786.8	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #10	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4576.7	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #11	CCC1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4477.2	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #12	CCC1C(=O)NC(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4552.9	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #13	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4475.8	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #14	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)N([Si](C)(C)C)C1=O	4564.0	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #15	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4478.7	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #2	CCC1C(=O)NC(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4657.9	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #3	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)NC1=O	4709.0	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #4	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4579.8	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #5	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)N([Si](C)(C)C)C1=O	4677.1	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #6	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4667.4	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #7	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)NC1=O	4678.9	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #8	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4594.3	Semi standard non polar	33892256
Cyclochlorotine,2TMS,isomer #9	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4705.6	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #1	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4578.6	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #1	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4465.1	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #10	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4453.0	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #10	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4467.5	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #11	CCC1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4553.1	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #11	CCC1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4462.1	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #12	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4432.7	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #12	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4419.9	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #13	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4510.7	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #13	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4481.7	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #14	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4464.2	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #14	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4473.2	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #15	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4556.1	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #15	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4561.7	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #16	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4489.9	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #16	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4468.3	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #17	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4398.0	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #17	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4395.7	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #18	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4477.5	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #18	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4481.2	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #19	CCC1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4382.5	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #19	CCC1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4434.3	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #2	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)NC1=O	4641.3	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #2	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)NC1=O	4539.4	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #20	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4398.4	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #20	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4476.8	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #3	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4529.9	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #3	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4462.2	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #4	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4620.2	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #4	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4542.6	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #5	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4524.0	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #5	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4461.3	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #6	CCC1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4430.2	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #6	CCC1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4424.0	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #7	CCC1C(=O)NC(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4530.7	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #7	CCC1C(=O)NC(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4480.8	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #8	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4485.9	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #8	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4477.9	Standard non polar	33892256
Cyclochlorotine,3TMS,isomer #9	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)N([Si](C)(C)C)C1=O	4559.3	Semi standard non polar	33892256
Cyclochlorotine,3TMS,isomer #9	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)N([Si](C)(C)C)C1=O	4564.1	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #1	CCC1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4502.7	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #1	CCC1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4524.3	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #10	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4407.9	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #10	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4544.2	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #11	CCC1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4412.0	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #11	CCC1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4459.8	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #12	CCC1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4467.1	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #12	CCC1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4540.2	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #13	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4365.1	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #13	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4496.6	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #14	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4416.6	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #14	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4543.7	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #15	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4353.9	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #15	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4471.3	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #2	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4392.5	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #2	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4480.3	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #3	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4493.9	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #3	CCC1C(=O)NC(CO[Si](C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4540.8	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #4	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4464.6	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #4	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4536.5	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #5	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4537.5	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #5	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4621.4	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #6	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4457.0	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #6	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4532.3	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #7	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4381.5	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #7	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4461.9	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #8	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4467.5	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #8	CCC1C(=O)N([Si](C)(C)C)C(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4544.1	Standard non polar	33892256
Cyclochlorotine,4TMS,isomer #9	CCC1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4386.0	Semi standard non polar	33892256
Cyclochlorotine,4TMS,isomer #9	CCC1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C	4498.6	Standard non polar	33892256
Cyclochlorotine,1TBDMS,isomer #1	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)NC1=O	5125.6	Semi standard non polar	33892256
Cyclochlorotine,1TBDMS,isomer #2	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC1=O	5132.2	Semi standard non polar	33892256
Cyclochlorotine,1TBDMS,isomer #3	CCC1C(=O)NC(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C(C)(C)C	5048.3	Semi standard non polar	33892256
Cyclochlorotine,1TBDMS,isomer #4	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)NC1=O	5032.9	Semi standard non polar	33892256
Cyclochlorotine,1TBDMS,isomer #5	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	4946.6	Semi standard non polar	33892256
Cyclochlorotine,1TBDMS,isomer #6	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C1=O	5026.8	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #1	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC1=O	5137.5	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #10	CCC1C(=O)N([Si](C)(C)C(C)(C)C)C(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C(C)(C)C	5042.7	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #11	CCC1C(=O)NC(CO)C(=O)N([Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C(C)(C)C	4953.6	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #12	CCC1C(=O)NC(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)N([Si](C)(C)C(C)(C)C)C(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C(C)(C)C	5038.5	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #13	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	4952.4	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #14	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C1=O	5033.4	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #15	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)N([Si](C)(C)C(C)(C)C)C1=O	4939.5	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #2	CCC1C(=O)NC(CO)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C(C)(C)C	5075.5	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #3	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)NC1=O	5134.1	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #4	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	4997.1	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #5	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C1=O	5077.3	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #6	CCC1C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)NC(C2=CC=CC=C2)CC(=O)NC(CO)C(=O)N2CC(Cl)C(Cl)C2C(=O)N1[Si](C)(C)C(C)(C)C	5085.0	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #7	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC1=O	5102.8	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #8	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)C(CO[Si](C)(C)C(C)(C)C)NC1=O	5004.7	Semi standard non polar	33892256
Cyclochlorotine,2TBDMS,isomer #9	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	5107.6	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 - Cyclochlorotine GC-MS (Non-derivatized) - 70eV, Positive	splash10-023d-9000160000-05dc6df5777fee0cb88f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (1 TMS) - 70eV, Positive	splash10-0229-9200011000-e09fa16eb7d0721f1338	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS ("Cyclochlorotine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclochlorotine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	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 - Cyclochlorotine 10V, Positive-QTOF	splash10-0uki-0100090000-dece1ab612d243e45a5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 20V, Positive-QTOF	splash10-0udr-2211090000-c1708c2125bc6c5612ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 40V, Positive-QTOF	splash10-00s9-6980000000-2ad88f387eff7e2c5b6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 10V, Negative-QTOF	splash10-0fkc-0000090000-bcb04a523c8b6ff47a1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 20V, Negative-QTOF	splash10-0ue9-3210490000-44cd7f5b79d6eff3f724	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 40V, Negative-QTOF	splash10-006x-9532100000-43a35f39ea5344b8adbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 10V, Negative-QTOF	splash10-00di-0000090000-e8d141921090e4d9adbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 20V, Negative-QTOF	splash10-00di-1000090000-0f03b0aeb04f5c7f6ac2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 40V, Negative-QTOF	splash10-004i-9000850000-0f379f8b68b4b749a3c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 10V, Positive-QTOF	splash10-00di-0000090000-ae521c296d0eff6ae586	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 20V, Positive-QTOF	splash10-0fk9-0000090000-deefff8b1f72e93b5fe8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclochlorotine 40V, Positive-QTOF	splash10-0209-3000390000-a57f65a842b5426ae8e8	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002326

KNApSAcK ID

C00055538

Chemspider ID

23838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyclochlorotine

METLIN ID

Not Available

PubChem Compound

25565

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyclochlorotine (HMDB0030457)

MOL for HMDB0030457 (Cyclochlorotine)

3D MOL for HMDB0030457 (Cyclochlorotine)

3D SDF for HMDB0030457 (Cyclochlorotine)

3D-SDF for HMDB0030457 (Cyclochlorotine)

PDB for HMDB0030457 (Cyclochlorotine)

3D PDB for HMDB0030457 (Cyclochlorotine)

SMILES for HMDB0030457 (Cyclochlorotine)

INCHI for HMDB0030457 (Cyclochlorotine)

Structure for HMDB0030457 (Cyclochlorotine)

3D Structure for HMDB0030457 (Cyclochlorotine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra