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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:24:11 UTC

Update Date

2021-09-24 01:24:11 UTC

HMDB ID

HMDB0303372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclosquamosin G

Description

12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one 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 12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one.

Structure

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


  Mrv1533004251515332D          

 58 60  0  0  0  0            999 V2000
   11.7715   -2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7840   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902   -0.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8009   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6173   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4950    0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0056    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785    0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    3.5671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    4.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    0.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    1.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -0.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -2.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878   -2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -3.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068   -2.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -4.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5210   -2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6392   -2.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523   -2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1690   -3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9352   -3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508   -4.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7261    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    3.1632    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 14 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

HMDB0303372
     RDKit          3D
Cyclosquamosin G
118120  0  0  0  0  0  0  0  0999 V2000
    5.3567    1.3704    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    1.0934    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -0.2322   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -0.3953   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.5590   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    0.2868   -1.6164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    1.6489   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.1544   -2.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.7025   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.9321   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.1780   -1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    3.1530   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    2.5780   -2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    3.6980   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    4.5699    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    5.7966   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    4.9935    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    4.5004   -0.9083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    4.0049   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    4.4162   -2.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    3.0336   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    3.5352    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.6213    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.4035    3.2673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177    4.9278    3.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    2.8121   -1.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    1.7055   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.9440   -3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.2751   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304   -0.5678   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -0.7494   -3.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -0.2084   -3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -0.2919   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.7612   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.4988   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.5561    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -2.8936   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -3.8093    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -3.7313    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247   -4.5614    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -5.5167    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -6.3706    3.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -5.6208    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -4.7620    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -1.5575    1.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -2.3765    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -2.8238    2.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.7833    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -4.0057    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -4.1026    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -4.8118    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -3.4669    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -4.4509    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -4.7642    2.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -4.0730    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -2.1767    1.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.9094    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -0.0901    0.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    0.3745    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    1.8759    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    1.9466    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    1.9487   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    1.1286    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -1.0012    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    0.6042   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -1.0232   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133   -0.8995   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -1.6047   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -0.2849   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    2.4048   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    4.1662    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    4.8204   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    3.7618   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    3.5737   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    2.8127    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    4.0800    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    6.1148    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    5.5682   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    6.6127   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    5.9577    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    5.5289   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    2.0464   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    3.7270    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    4.5109    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    1.6347    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    2.5479    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    5.2468    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810    5.7707    3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    4.7663    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736    3.5636   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    0.0905   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    0.1169   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309   -1.4770   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -1.8603   -4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -0.3172   -4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    0.8389   -3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.8115   -3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -1.0592    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -3.4672   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -2.7769   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5363   -4.4864    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0126   -2.0334   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -3.0006   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -4.9069    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -3.3892   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -5.4558    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4286   -3.3396    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -2.2222    2.2158 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
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 56118  1  0
M  END


  Mrv1533004251515332D          

 58 60  0  0  0  0            999 V2000
   11.7715   -2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7840   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902   -0.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8009   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6173   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4950    0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0056    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785    0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    3.5671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    4.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    0.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    1.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -0.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -2.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878   -2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -3.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068   -2.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -4.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5210   -2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6392   -2.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523   -2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1690   -3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9352   -3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508   -4.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7261    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    3.1632    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 14 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303372

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52)

> <INCHI_KEY>
VUONXKFMSHMZHX-UHFFFAOYSA-N

> <FORMULA>
C39H60N8O10S

> <MOLECULAR_WEIGHT>
833.02

> <EXACT_MASS>
832.415311338

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.84809789587554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(butan-2-yl)-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.9948370533333342

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.465336331084245

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498566987580434

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331588837489

> <JCHEM_POLAR_SURFACE_AREA>
264.46999999999997

> <JCHEM_REFRACTIVITY>
213.8177000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-9-methyl-3-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303372
     RDKit          3D
Cyclosquamosin G
118120  0  0  0  0  0  0  0  0999 V2000
    5.3567    1.3704    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    1.0934    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -0.2322   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -0.3953   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.5590   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    0.2868   -1.6164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    1.6489   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.1544   -2.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.7025   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.9321   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.1780   -1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    3.1530   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    2.5780   -2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    3.6980   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    4.5699    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    5.7966   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    4.9935    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    4.5004   -0.9083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    4.0049   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    4.4162   -2.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    3.0336   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    3.5352    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.6213    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.4035    3.2673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177    4.9278    3.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    2.8121   -1.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    1.7055   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.9440   -3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.2751   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304   -0.5678   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -0.7494   -3.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -0.2084   -3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -0.2919   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.7612   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.4988   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.5561    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -2.8936   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -3.8093    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -3.7313    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247   -4.5614    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9548   -4.7620    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -1.5575    1.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -2.3765    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2867   -4.8118    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5324   -4.4509    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2030    6.1148    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0810    5.7707    3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    4.7663    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9309   -1.4770   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -1.8603   -4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -0.3172   -4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    0.8389   -3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.8115   -3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -1.0592    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -3.4672   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -2.7769   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -2.9777    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363   -4.4864    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -7.2535    3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -6.3747    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -4.8660    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.8018    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3384   -5.7995    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4286   -3.3396    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -2.2222    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      21.974  -4.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.581  -3.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.659  -2.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.267  -0.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.130  -2.463   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      19.208  -1.230   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      20.162  -0.020   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.686  -0.241   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.591   1.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.544   2.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      18.067   1.631   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      17.885   3.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.119   4.082   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.470   3.768   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      15.236   2.846   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.027   3.799   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.247   5.323   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.597   3.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.387   4.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.608   5.705   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      10.398   6.659   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      10.619   8.183   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.376   1.704   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.847   1.523   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.925   2.756   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.239   0.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.781  -0.388   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.801  -1.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.672  -2.556   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      11.161  -1.126   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      10.208  -2.336   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.690  -2.597   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.779  -3.766   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.825  -4.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.301  -4.755   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.348  -5.964   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.824  -5.744   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.253  -4.314   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.729  -4.093   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.206  -3.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.730  -3.325   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      12.303  -3.987   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      12.484  -5.516   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.250  -6.438   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.899  -6.123   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      15.133  -5.202   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      16.342  -6.155   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.122  -7.679   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      17.773  -5.584   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      17.993  -4.060   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      19.523  -3.878   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.444  -5.112   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      18.982  -6.537   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.412  -5.966   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.762  -8.061   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.289   5.297   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.522   6.219   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.874   5.905   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   56                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   33   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
CONECT   53   49   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   14   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0303372
HETATM    1  C1  UNL     1       5.357   1.370   1.688  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.125   1.093   0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.884  -0.232  -0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.742  -0.395  -1.441  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.479  -0.559  -0.611  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.916   0.287  -1.616  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.868   1.649  -1.820  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.553   2.154  -2.795  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.113   2.702  -1.064  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.012   3.932  -0.889  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.990   3.178  -1.878  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.632   3.153  -1.563  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.167   2.578  -2.397  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.074   3.698  -0.387  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.749   4.570   0.508  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.171   5.797  -0.236  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.136   4.993   1.537  1.00  0.00           O  
HETATM   18  N3  UNL     1      -1.170   4.500  -0.908  1.00  0.00           N  
HETATM   19  C13 UNL     1      -2.418   4.005  -1.342  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.876   4.416  -2.468  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.266   3.034  -0.603  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.515   3.535   0.799  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.363   2.621   1.616  1.00  0.00           C  
HETATM   24  S1  UNL     1      -4.557   3.403   3.267  1.00  0.00           S  
HETATM   25  C17 UNL     1      -5.518   4.928   3.088  1.00  0.00           C  
HETATM   26  N4  UNL     1      -4.529   2.812  -1.286  1.00  0.00           N  
HETATM   27  C18 UNL     1      -4.844   1.706  -2.097  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.293   1.944  -3.273  1.00  0.00           O  
HETATM   29  C19 UNL     1      -4.708   0.275  -1.727  1.00  0.00           C  
HETATM   30  C20 UNL     1      -5.630  -0.568  -2.624  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.784  -0.749  -3.851  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.410  -0.208  -3.551  1.00  0.00           C  
HETATM   33  N5  UNL     1      -3.423  -0.292  -2.078  1.00  0.00           N  
HETATM   34  C23 UNL     1      -2.521  -0.761  -1.118  1.00  0.00           C  
HETATM   35  O6  UNL     1      -1.299  -0.499  -1.290  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.887  -1.556   0.107  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.369  -2.894  -0.367  1.00  0.00           C  
HETATM   38  C26 UNL     1      -3.791  -3.809   0.723  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.082  -3.731   1.236  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.525  -4.561   2.218  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.662  -5.517   2.727  1.00  0.00           C  
HETATM   42  O7  UNL     1      -5.118  -6.371   3.738  1.00  0.00           O  
HETATM   43  C30 UNL     1      -3.381  -5.621   2.243  1.00  0.00           C  
HETATM   44  C31 UNL     1      -2.955  -4.762   1.241  1.00  0.00           C  
HETATM   45  N6  UNL     1      -1.827  -1.558   1.061  1.00  0.00           N  
HETATM   46  C32 UNL     1      -0.696  -2.377   1.141  1.00  0.00           C  
HETATM   47  O8  UNL     1      -0.418  -2.824   2.315  1.00  0.00           O  
HETATM   48  C33 UNL     1       0.207  -2.783   0.037  1.00  0.00           C  
HETATM   49  N7  UNL     1       0.896  -4.006   0.403  1.00  0.00           N  
HETATM   50  C34 UNL     1       2.169  -4.103   0.991  1.00  0.00           C  
HETATM   51  O9  UNL     1       2.287  -4.812   2.057  1.00  0.00           O  
HETATM   52  C35 UNL     1       3.425  -3.467   0.513  1.00  0.00           C  
HETATM   53  C36 UNL     1       4.532  -4.451   0.831  1.00  0.00           C  
HETATM   54  C37 UNL     1       4.678  -4.764   2.288  1.00  0.00           C  
HETATM   55  C38 UNL     1       5.858  -4.073   0.213  1.00  0.00           C  
HETATM   56  N8  UNL     1       3.595  -2.177   1.155  1.00  0.00           N  
HETATM   57  C39 UNL     1       3.575  -0.909   0.513  1.00  0.00           C  
HETATM   58  O10 UNL     1       2.706  -0.090   0.987  1.00  0.00           O  
HETATM   59  H1  UNL     1       5.130   0.374   2.160  1.00  0.00           H  
HETATM   60  H2  UNL     1       6.025   1.876   2.453  1.00  0.00           H  
HETATM   61  H3  UNL     1       4.442   1.947   1.557  1.00  0.00           H  
HETATM   62  H4  UNL     1       6.021   1.949  -0.270  1.00  0.00           H  
HETATM   63  H5  UNL     1       7.219   1.129   0.721  1.00  0.00           H  
HETATM   64  H6  UNL     1       6.238  -1.001   0.532  1.00  0.00           H  
HETATM   65  H7  UNL     1       7.046   0.604  -1.809  1.00  0.00           H  
HETATM   66  H8  UNL     1       6.254  -1.023  -2.183  1.00  0.00           H  
HETATM   67  H9  UNL     1       7.713  -0.900  -1.165  1.00  0.00           H  
HETATM   68  H10 UNL     1       4.645  -1.605  -1.090  1.00  0.00           H  
HETATM   69  H11 UNL     1       3.415  -0.285  -2.411  1.00  0.00           H  
HETATM   70  H12 UNL     1       2.811   2.405  -0.070  1.00  0.00           H  
HETATM   71  H13 UNL     1       4.160   4.166   0.164  1.00  0.00           H  
HETATM   72  H14 UNL     1       3.593   4.820  -1.434  1.00  0.00           H  
HETATM   73  H15 UNL     1       5.011   3.762  -1.377  1.00  0.00           H  
HETATM   74  H16 UNL     1       2.286   3.574  -2.801  1.00  0.00           H  
HETATM   75  H17 UNL     1      -0.483   2.813   0.180  1.00  0.00           H  
HETATM   76  H18 UNL     1       1.567   4.080   1.036  1.00  0.00           H  
HETATM   77  H19 UNL     1       2.203   6.115   0.030  1.00  0.00           H  
HETATM   78  H20 UNL     1       1.102   5.568  -1.335  1.00  0.00           H  
HETATM   79  H21 UNL     1       0.466   6.613  -0.033  1.00  0.00           H  
HETATM   80  H22 UNL     1      -0.113   5.958   1.645  1.00  0.00           H  
HETATM   81  H23 UNL     1      -1.008   5.529  -0.967  1.00  0.00           H  
HETATM   82  H24 UNL     1      -2.773   2.046  -0.504  1.00  0.00           H  
HETATM   83  H25 UNL     1      -2.571   3.727   1.344  1.00  0.00           H  
HETATM   84  H26 UNL     1      -4.052   4.511   0.707  1.00  0.00           H  
HETATM   85  H27 UNL     1      -3.914   1.635   1.816  1.00  0.00           H  
HETATM   86  H28 UNL     1      -5.412   2.548   1.216  1.00  0.00           H  
HETATM   87  H29 UNL     1      -5.508   5.247   2.021  1.00  0.00           H  
HETATM   88  H30 UNL     1      -5.081   5.771   3.664  1.00  0.00           H  
HETATM   89  H31 UNL     1      -6.575   4.766   3.400  1.00  0.00           H  
HETATM   90  H32 UNL     1      -5.274   3.564  -1.156  1.00  0.00           H  
HETATM   91  H33 UNL     1      -4.982   0.090  -0.667  1.00  0.00           H  
HETATM   92  H34 UNL     1      -6.484   0.117  -2.845  1.00  0.00           H  
HETATM   93  H35 UNL     1      -5.931  -1.477  -2.112  1.00  0.00           H  
HETATM   94  H36 UNL     1      -4.737  -1.860  -4.034  1.00  0.00           H  
HETATM   95  H37 UNL     1      -5.241  -0.317  -4.748  1.00  0.00           H  
HETATM   96  H38 UNL     1      -3.272   0.839  -3.872  1.00  0.00           H  
HETATM   97  H39 UNL     1      -2.619  -0.812  -3.992  1.00  0.00           H  
HETATM   98  H40 UNL     1      -3.822  -1.059   0.532  1.00  0.00           H  
HETATM   99  H41 UNL     1      -2.629  -3.467  -0.964  1.00  0.00           H  
HETATM  100  H42 UNL     1      -4.277  -2.777  -1.034  1.00  0.00           H  
HETATM  101  H43 UNL     1      -5.747  -2.978   0.826  1.00  0.00           H  
HETATM  102  H44 UNL     1      -6.536  -4.486   2.605  1.00  0.00           H  
HETATM  103  H45 UNL     1      -5.558  -7.253   3.508  1.00  0.00           H  
HETATM  104  H46 UNL     1      -2.684  -6.375   2.637  1.00  0.00           H  
HETATM  105  H47 UNL     1      -1.943  -4.866   0.855  1.00  0.00           H  
HETATM  106  H48 UNL     1      -1.934  -0.802   1.826  1.00  0.00           H  
HETATM  107  H49 UNL     1       1.013  -2.033  -0.135  1.00  0.00           H  
HETATM  108  H50 UNL     1      -0.308  -3.001  -0.917  1.00  0.00           H  
HETATM  109  H51 UNL     1       0.365  -4.907   0.207  1.00  0.00           H  
HETATM  110  H52 UNL     1       3.401  -3.389  -0.586  1.00  0.00           H  
HETATM  111  H53 UNL     1       4.286  -5.456   0.350  1.00  0.00           H  
HETATM  112  H54 UNL     1       5.789  -4.796   2.507  1.00  0.00           H  
HETATM  113  H55 UNL     1       4.269  -4.027   2.973  1.00  0.00           H  
HETATM  114  H56 UNL     1       4.338  -5.799   2.566  1.00  0.00           H  
HETATM  115  H57 UNL     1       5.665  -3.716  -0.825  1.00  0.00           H  
HETATM  116  H58 UNL     1       6.516  -4.969   0.087  1.00  0.00           H  
HETATM  117  H59 UNL     1       6.429  -3.340   0.791  1.00  0.00           H  
HETATM  118  H60 UNL     1       3.739  -2.222   2.216  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4    5   64
CONECT    4   65   66   67
CONECT    5    6   57   68
CONECT    6    7   69
CONECT    7    8    8    9
CONECT    9   10   11   70
CONECT   10   71   72   73
CONECT   11   12   74
CONECT   12   13   13   14
CONECT   14   15   18   75
CONECT   15   16   17   76
CONECT   16   77   78   79
CONECT   17   80
CONECT   18   19   81
CONECT   19   20   20   21
CONECT   21   22   26   82
CONECT   22   23   83   84
CONECT   23   24   85   86
CONECT   24   25
CONECT   25   87   88   89
CONECT   26   27   90
CONECT   27   28   28   29
CONECT   29   30   33   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   45   98
CONECT   37   38   99  100
CONECT   38   39   39   44
CONECT   39   40  101
CONECT   40   41   41  102
CONECT   41   42   43
CONECT   42  103
CONECT   43   44   44  104
CONECT   44  105
CONECT   45   46  106
CONECT   46   47   47   48
CONECT   48   49  107  108
CONECT   49   50  109
CONECT   50   51   51   52
CONECT   52   53   56  110
CONECT   53   54   55  111
CONECT   54  112  113  114
CONECT   55  115  116  117
CONECT   56   57  118
CONECT   57   58   58
END

HMDB0303372
     RDKit          3D
Cyclosquamosin G
118120  0  0  0  0  0  0  0  0999 V2000
    5.3567    1.3704    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    1.0934    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -0.2322   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -0.3953   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.5590   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    0.2868   -1.6164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    1.6489   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.1544   -2.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.7025   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.9321   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.1780   -1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    3.1530   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    2.5780   -2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    3.6980   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    4.5699    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    5.7966   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    4.9935    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    4.5004   -0.9083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    4.0049   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    4.4162   -2.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    3.0336   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    3.5352    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.6213    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.4035    3.2673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177    4.9278    3.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    2.8121   -1.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    1.7055   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.9440   -3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.2751   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304   -0.5678   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -0.7494   -3.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -0.2084   -3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -0.2919   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.7612   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.4988   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.5561    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -2.8936   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -3.8093    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -3.7313    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247   -4.5614    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -5.5167    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -6.3706    3.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -5.6208    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -4.7620    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -1.5575    1.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -2.3765    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -2.8238    2.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.7833    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -4.0057    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -4.1026    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -4.8118    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -3.4669    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -4.4509    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -4.7642    2.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -4.0730    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -2.1767    1.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.9094    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -0.0901    0.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    0.3745    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    1.8759    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    1.9466    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    1.9487   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    1.1286    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -1.0012    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    0.6042   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -1.0232   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133   -0.8995   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -1.6047   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -0.2849   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    2.4048   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    4.1662    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    4.8204   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    3.7618   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    3.5737   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    2.8127    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    4.0800    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    6.1148    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    5.5682   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    6.6127   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    5.9577    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    5.5289   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    2.0464   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    3.7270    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    4.5109    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    1.6347    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    2.5479    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    5.2468    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810    5.7707    3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2736    3.5636   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    0.0905   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    0.1169   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309   -1.4770   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -1.8603   -4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -0.3172   -4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    0.8389   -3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.8115   -3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -1.0592    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -3.4672   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -2.7769   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -2.9777    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363   -4.4864    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -7.2535    3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -6.3747    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -4.8660    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.8018    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.0334   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -3.0006   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -4.9069    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -3.3892   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -5.4558    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -4.7963    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -4.0267    2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -5.7995    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -3.7156   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -4.9691    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   -3.3396    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -2.2222    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-(Butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulphanyl)ethyl]-15-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one	Generator

Chemical Formula

C₃₉H₆₀N₈O₁₀S

Average Molecular Weight

833.02

Monoisotopic Molecular Weight

832.415311338

IUPAC Name

12-(butan-2-yl)-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

Traditional Name

6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-9-methyl-3-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)O

InChI Identifier

InChI=1S/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52)

InChI Key

VUONXKFMSHMZHX-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
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Thioether
Sulfenyl compound
Dialkylthioether
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303372)

Food

Fruit

Fruits (FooDB: FOOD00871)

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	0.62	ALOGPS
logP	-0.99	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	264.47 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	213.82 m³·mol⁻¹	ChemAxon
Polarizability	84.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	282.941	32859911
AllCCS	[M+H-H2O]+	283.038	32859911
AllCCS	[M+Na]+	282.762	32859911
AllCCS	[M+NH4]+	282.808	32859911
AllCCS	[M-H]-	256.881	32859911
AllCCS	[M+Na-2H]-	261.604	32859911
AllCCS	[M+HCOO]-	266.846	32859911
DeepCCS	[M+H]+	282.85	30932474
DeepCCS	[M-H]-	281.025	30932474
DeepCCS	[M-2H]-	314.533	30932474
DeepCCS	[M+Na]+	288.562	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.4199 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3227.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	128.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	128.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	115.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	557.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	192.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1025.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	550.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2028.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	209.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	169.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	106.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 10V, Positive-QTOF	splash10-014i-0000000290-221e084654fa6b5ffc22	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 20V, Positive-QTOF	splash10-014i-0001000960-d6ef2d0cfa07a873ae8f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 40V, Positive-QTOF	splash10-06di-9613310000-a25828d6450f2affa496	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 10V, Negative-QTOF	splash10-03dj-7400000960-1658e7b97bfe89f0cd48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 20V, Negative-QTOF	splash10-0002-9011100420-2a51d33006a24b8e130d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 40V, Negative-QTOF	splash10-006t-9631212000-4430bebe66f52eb84381	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 10V, Positive-QTOF	splash10-001i-0000000090-fec79418ccd4554d1132	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 20V, Positive-QTOF	splash10-001r-0000000890-c0cfaa9cd73ed3b157b2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 40V, Positive-QTOF	splash10-01ox-9100000310-cdd9b36b24d82c6388e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 10V, Negative-QTOF	splash10-001i-0000000090-ce832684b6e64ac61018	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 20V, Negative-QTOF	splash10-0012-5000001930-106cbe6ef1e9075a61c1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin G 40V, Negative-QTOF	splash10-0005-9100000500-56aa91ca3f96bf91a76c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB012184

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Cyclosquamosin G (HMDB0303372)

MOL for HMDB0303372 (Cyclosquamosin G)

3D MOL for HMDB0303372 (Cyclosquamosin G)

3D SDF for HMDB0303372 (Cyclosquamosin G)

3D-SDF for HMDB0303372 (Cyclosquamosin G)

PDB for HMDB0303372 (Cyclosquamosin G)

3D PDB for HMDB0303372 (Cyclosquamosin G)

SMILES for HMDB0303372 (Cyclosquamosin G)

INCHI for HMDB0303372 (Cyclosquamosin G)

Structure for HMDB0303372 (Cyclosquamosin G)

3D Structure for HMDB0303372 (Cyclosquamosin G)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra