Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:25:55 UTC

Update Date

2021-09-24 01:25:55 UTC

HMDB ID

HMDB0303376

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclosquamosin C

Description

Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin C is found in fruits.

Structure

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


  Mrv1533007131513502D          

 69 71  0  0  1  0            999 V2000
   -4.6421   -5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -7.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716   -4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -6.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -9.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -8.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -8.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -9.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -8.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -8.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -7.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -6.5760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5091   -3.9156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1992   -5.3385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6983   -7.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1149   -3.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1289   -7.9563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0945   -8.4572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5056   -8.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -6.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7122   -4.1291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1992   -6.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -4.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -7.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -7.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -8.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -8.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -4.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -6.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -6.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -4.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -7.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -7.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -4.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -9.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -6.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -3.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -7.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -4.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -8.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -9.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -2.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -5.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.9260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -6.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -4.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -6.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -2.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -8.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -9.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -6.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -4.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  6  0  0  0
 22  8  1  0  0  0  0
 23  5  1  0  0  0  0
 24 15  1  1  0  0  0
 25 13  1  1  0  0  0
 26 19  1  1  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31 22  1  1  0  0  0
 32 23  1  1  0  0  0
 33 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 31  1  0  0  0  0
 37 25  1  0  0  0  0
 38 28  1  0  0  0  0
 39 32  1  0  0  0  0
 40 29  2  0  0  0  0
 41 26  1  0  0  0  0
 41 30  2  0  0  0  0
 42 24  1  0  0  0  0
 42 34  2  0  0  0  0
 43 25  1  0  0  0  0
 43 33  2  0  0  0  0
 44 31  1  0  0  0  0
 44 35  2  0  0  0  0
 45 32  1  0  0  0  0
 45 36  2  0  0  0  0
 46  6  1  0  0  0  0
 46 20  1  0  0  0  0
 46 39  1  0  0  0  0
 47 16  1  0  0  0  0
 47 27  1  0  0  0  0
 47 38  1  0  0  0  0
 48 17  1  0  0  0  0
 48 28  1  0  0  0  0
 48 37  1  0  0  0  0
 23 49  1  6  0  0  0
 50 29  1  0  0  0  0
 30 51  1  4  0  0  0
 33 52  1  4  0  0  0
 34 53  1  4  0  0  0
 35 54  1  4  0  0  0
 36 55  1  4  0  0  0
 56 37  2  0  0  0  0
 57 38  2  0  0  0  0
 58 39  2  0  0  0  0
 59  7  1  0  0  0  0
 60 18  1  0  0  0  0
 60 59  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  6  0  0  0
 24 63  1  6  0  0  0
 25 64  1  6  0  0  0
 26 65  1  6  0  0  0
 27 66  1  6  0  0  0
 28 67  1  6  0  0  0
 31 68  1  6  0  0  0
 32 69  1  6  0  0  0
M  END

HMDB0303376
     RDKit          3D
Cyclosquamosin C
125127  0  0  0  0  0  0  0  0999 V2000
    6.5673   -1.1555    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -1.7236    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -1.0114   -0.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9470   -1.6806   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.5836    0.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2173    0.3823    1.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.4794    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    2.0656    3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    2.3162    0.6854 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6601    3.7030    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    4.2404   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.2432   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.8013   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    2.8429   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    2.2099   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    3.4983    1.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5042    2.7376    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    3.7836    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    4.9457    1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    4.0995    0.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    3.9560   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    4.9532   -1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    2.7754   -0.6745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3027    3.2192   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    3.8008   -2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    4.1726   -3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    3.6219   -4.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    5.1103   -2.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    1.9782    0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.3123    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.7340    2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.9442    0.9843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1417    0.5381    2.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    0.1417    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -1.3319    1.4874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5731   -1.6997    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760   -0.4914    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    0.2582   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.3601   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -0.4212   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -1.1743   -1.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0468   -2.5251   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -3.4209   -3.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -2.8706   -4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -4.7394   -3.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.1862   -1.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -1.3823   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -1.1428   -1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.8527    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -3.2618    0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -4.1763    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -3.8711    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -4.8852    1.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -3.5325    0.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855   -4.8818    0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5948   -5.4798    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -4.7613    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -2.6968    1.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.7141    1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.5657    3.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -1.0871    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -1.7547    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.1444    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -2.8121    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -1.7224   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -0.0255   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.7380   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.2277   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.4716   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.0882    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    2.1702    3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    1.8521    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    3.6140    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    4.2741    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    4.2446   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    5.2547   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    3.6674   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    2.4225   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    4.3709    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.8743    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    2.5379    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    3.3818    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    4.1118    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    5.5682    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    5.4995    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.1331   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    2.4279   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    4.0267   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    4.6634   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    3.0309   -3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    3.8677   -5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    4.9309   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    1.2214    3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    2.0243    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    1.4319    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -0.2468    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    0.9669    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -0.0522    3.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3417   -0.7309    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9566    0.2408    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0536   -0.0916    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.0654   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.6406   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -3.0556   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -2.2974   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -3.6022   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.4437   -4.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -3.7521   -5.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.1926   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -5.5269   -3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -5.0638   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156   -4.6400   -4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.1927   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -1.5959    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.2919    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -4.6753   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -4.9029    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -3.6383    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -3.2255   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -5.5705   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -6.3928    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -5.8017    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -4.7695    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -5.4861   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.2093    3.5881 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 26 28  1  0
 23 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 41 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 54 58  1  0
 58 59  2  0
 59 60  1  0
 59  5  1  0
 13  9  1  0
 20 16  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  6
  4 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  6
  8 71  1  0
  9 72  1  6
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 16 79  1  1
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 23 86  1  6
 24 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 27 91  1  0
 28 92  1  0
 31 93  1  0
 32 94  1  6
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 37 99  1  0
 37100  1  0
 37101  1  0
 40102  1  0
 41103  1  6
 42104  1  0
 42105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 45112  1  0
 48113  1  0
 49114  1  0
 49115  1  0
 51116  1  0
 51117  1  0
 51118  1  0
 54119  1  6
 55120  1  6
 56121  1  0
 56122  1  0
 56123  1  0
 57124  1  0
 60125  1  0
M  END


  Mrv1533007131513502D          

 69 71  0  0  1  0            999 V2000
   -4.6421   -5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -7.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716   -4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -6.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -9.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -8.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -8.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -9.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -8.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -8.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -7.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -6.5760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5091   -3.9156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1992   -5.3385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6983   -7.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1149   -3.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1289   -7.9563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0945   -8.4572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5056   -8.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -6.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7122   -4.1291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1992   -6.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -4.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -7.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -7.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -8.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -8.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -4.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -6.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -6.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -4.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -7.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -7.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -4.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -9.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -6.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -3.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -7.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -4.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -8.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -9.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -2.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -5.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.9260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -6.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -4.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -6.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -2.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -8.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -9.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -6.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -4.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  6  0  0  0
 22  8  1  0  0  0  0
 23  5  1  0  0  0  0
 24 15  1  1  0  0  0
 25 13  1  1  0  0  0
 26 19  1  1  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31 22  1  1  0  0  0
 32 23  1  1  0  0  0
 33 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 31  1  0  0  0  0
 37 25  1  0  0  0  0
 38 28  1  0  0  0  0
 39 32  1  0  0  0  0
 40 29  2  0  0  0  0
 41 26  1  0  0  0  0
 41 30  2  0  0  0  0
 42 24  1  0  0  0  0
 42 34  2  0  0  0  0
 43 25  1  0  0  0  0
 43 33  2  0  0  0  0
 44 31  1  0  0  0  0
 44 35  2  0  0  0  0
 45 32  1  0  0  0  0
 45 36  2  0  0  0  0
 46  6  1  0  0  0  0
 46 20  1  0  0  0  0
 46 39  1  0  0  0  0
 47 16  1  0  0  0  0
 47 27  1  0  0  0  0
 47 38  1  0  0  0  0
 48 17  1  0  0  0  0
 48 28  1  0  0  0  0
 48 37  1  0  0  0  0
 23 49  1  6  0  0  0
 50 29  1  0  0  0  0
 30 51  1  4  0  0  0
 33 52  1  4  0  0  0
 34 53  1  4  0  0  0
 35 54  1  4  0  0  0
 36 55  1  4  0  0  0
 56 37  2  0  0  0  0
 57 38  2  0  0  0  0
 58 39  2  0  0  0  0
 59  7  1  0  0  0  0
 60 18  1  0  0  0  0
 60 59  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  6  0  0  0
 24 63  1  6  0  0  0
 25 64  1  6  0  0  0
 26 65  1  6  0  0  0
 27 66  1  6  0  0  0
 28 67  1  6  0  0  0
 31 68  1  6  0  0  0
 32 69  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303376

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@]([H])(CCSOC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H65N9O11S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-60-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,55)/t22-,23+,24+,25+,26+,27+,28+,31+,32+/m1/s1

> <INCHI_KEY>
FIFLPXKROTYZFP-XQJMZRAESA-N

> <FORMULA>
C39H65N9O11S

> <MOLECULAR_WEIGHT>
868.06

> <EXACT_MASS>
867.452425123

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
90.09490668748732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
-0.8319115687200609

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.203906911371271

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.644108495415697

> <JCHEM_PKA_STRONGEST_BASIC>
12.565523115390953

> <JCHEM_POLAR_SURFACE_AREA>
297.41999999999996

> <JCHEM_REFRACTIVITY>
232.2911000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303376
     RDKit          3D
Cyclosquamosin C
125127  0  0  0  0  0  0  0  0999 V2000
    6.5673   -1.1555    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -1.7236    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -1.0114   -0.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9470   -1.6806   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.5836    0.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2173    0.3823    1.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.4794    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    2.0656    3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    2.3162    0.6854 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6601    3.7030    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    4.2404   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.2432   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.8013   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    2.8429   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    2.2099   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    3.4983    1.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5042    2.7376    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    3.7836    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    4.9457    1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    4.0995    0.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    3.9560   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    4.9532   -1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    2.7754   -0.6745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3027    3.2192   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    3.8008   -2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    4.1726   -3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    3.6219   -4.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    5.1103   -2.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    1.9782    0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.3123    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.7340    2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.9442    0.9843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1417    0.5381    2.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    0.1417    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -1.3319    1.4874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5731   -1.6997    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760   -0.4914    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    0.2582   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.3601   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -0.4212   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -1.1743   -1.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0468   -2.5251   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -3.4209   -3.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -2.8706   -4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -4.7394   -3.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.1862   -1.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -1.3823   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -1.1428   -1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.8527    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -3.2618    0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -4.1763    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -3.8711    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -4.8852    1.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -3.5325    0.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855   -4.8818    0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5948   -5.4798    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -4.7613    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -2.6968    1.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.7141    1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.5657    3.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -1.0871    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -1.7547    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.1444    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -2.8121    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -1.7224   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -0.0255   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.7380   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.2277   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.4716   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.0882    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    2.1702    3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    1.8521    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    3.6140    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    4.2741    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    4.2446   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    5.2547   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    3.6674   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    2.4225   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    4.3709    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.8743    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    2.5379    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    3.3818    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    4.1118    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    5.5682    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    5.4995    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.1331   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    2.4279   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    4.0267   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    4.6634   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    3.0309   -3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    3.8677   -5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    4.9309   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    1.2214    3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    2.0243    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    1.4319    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -0.2468    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    0.9669    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -0.0522    3.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3417   -0.7309    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9566    0.2408    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0536   -0.0916    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.0654   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.6406   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -3.0556   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -2.2974   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -3.6022   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.4437   -4.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -3.7521   -5.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.1926   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -5.5269   -3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -5.0638   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156   -4.6400   -4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.1927   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -1.5959    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.2919    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -4.6753   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -4.9029    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -3.6383    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -3.2255   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -5.5705   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -6.3928    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -5.8017    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -4.7695    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -5.4861   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.2093    3.5881 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 26 28  1  0
 23 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 41 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 54 58  1  0
 58 59  2  0
 59 60  1  0
 59  5  1  0
 13  9  1  0
 20 16  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  6
  4 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  6
  8 71  1  0
  9 72  1  6
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 16 79  1  1
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 23 86  1  6
 24 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 27 91  1  0
 28 92  1  0
 31 93  1  0
 32 94  1  6
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 37 99  1  0
 37100  1  0
 37101  1  0
 40102  1  0
 41103  1  6
 42104  1  0
 42105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 45112  1  0
 48113  1  0
 49114  1  0
 49115  1  0
 51116  1  0
 51117  1  0
 51118  1  0
 54119  1  6
 55120  1  6
 56121  1  0
 56122  1  0
 56123  1  0
 57124  1  0
 60125  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -8.665  -9.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366  -3.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.056  -5.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.332 -13.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.949  -5.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.897  -8.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.774  -9.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.665 -11.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.617 -16.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.261 -16.305   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.054 -16.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.854 -16.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.658 -14.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.056 -15.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.439  -9.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.994 -15.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.100 -14.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.773  -9.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.480  -5.131   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.716  -5.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.967  -4.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.332 -12.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.550  -7.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.105  -9.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.170 -13.763   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.081  -6.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.974 -14.852   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.176 -15.787   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.544 -16.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.176  -5.684   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.998 -11.505   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.063  -7.708   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.105 -11.505   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.170  -7.708   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.063 -13.763   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.998  -9.965   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.081 -14.852   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.716 -15.787   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.974  -6.619   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.633 -14.958   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.594  -7.017   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       2.772  -9.195   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       2.772 -12.275   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -4.664 -12.275   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -4.664  -9.195   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -2.486  -7.017   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -2.486 -14.453   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       0.594 -14.453   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -7.639  -8.398   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.942 -17.535   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.594  -4.350   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.439 -12.275   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.658  -7.309   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.550 -14.161   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.332  -9.195   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.920 -16.143   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.037 -17.293   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.372  -5.131   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.440  -9.965   0.000  0.00  0.00           O+0
HETATM   60  S   UNK     0       8.106  -9.195   0.000  0.00  0.00           S+0
HETATM   61  H   UNK     0      -8.665 -13.045   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.461  -6.220   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.105  -8.425   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.259 -12.674   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.992  -5.530   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.412 -15.404   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.803 -17.194   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.998 -13.045   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.152  -8.797   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   46                                                            
CONECT    7   59                                                            
CONECT    8    1   22                                                       
CONECT    9   11   16                                                       
CONECT   10   12   17                                                       
CONECT   11    9   27                                                       
CONECT   12   10   28                                                       
CONECT   13   14   25                                                       
CONECT   14   13   29                                                       
CONECT   15   18   24                                                       
CONECT   16    9   47                                                       
CONECT   17   10   48                                                       
CONECT   18   15   60                                                       
CONECT   19   21   26                                                       
CONECT   20   30   46                                                       
CONECT   21    2    3   19                                                  
CONECT   22    4    8   31   61                                             
CONECT   23    5   32   49   62                                             
CONECT   24   15   33   42   63                                             
CONECT   25   13   37   43   64                                             
CONECT   26   19   34   41   65                                             
CONECT   27   11   35   47   66                                             
CONECT   28   12   38   48   67                                             
CONECT   29   14   40   50                                                  
CONECT   30   20   41   51                                                  
CONECT   31   22   36   44   68                                             
CONECT   32   23   39   45   69                                             
CONECT   33   24   43   52                                                  
CONECT   34   26   42   53                                                  
CONECT   35   27   44   54                                                  
CONECT   36   31   45   55                                                  
CONECT   37   25   48   56                                                  
CONECT   38   28   47   57                                                  
CONECT   39   32   46   58                                                  
CONECT   40   29                                                            
CONECT   41   26   30                                                       
CONECT   42   24   34                                                       
CONECT   43   25   33                                                       
CONECT   44   31   35                                                       
CONECT   45   32   36                                                       
CONECT   46    6   20   39                                                  
CONECT   47   16   27   38                                                  
CONECT   48   17   28   37                                                  
CONECT   49   23                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59    7   60                                                       
CONECT   60   18   59                                                       
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

COMPND    HMDB0303376
HETATM    1  C1  UNL     1       6.567  -1.155   1.335  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.832  -1.724   0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.578  -1.011  -0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.947  -1.681  -1.420  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.665  -0.584   0.863  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.217   0.382   1.748  1.00  0.00           N  
HETATM    7  C6  UNL     1       4.755   1.479   1.797  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.157   2.066   3.055  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.059   2.316   0.685  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.660   3.703   1.020  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.757   4.240  -0.422  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.950   3.243  -1.279  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.034   2.801  -0.187  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.636   2.843  -0.007  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.014   2.210  -0.899  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.890   3.498   1.032  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.504   2.738   2.269  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.620   3.784   2.978  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.539   4.946   1.975  1.00  0.00           C  
HETATM   20  N3  UNL     1       0.616   4.100   0.733  1.00  0.00           N  
HETATM   21  C16 UNL     1      -0.275   3.956  -0.336  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.343   4.953  -1.092  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.147   2.775  -0.674  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.303   3.219  -1.504  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.013   3.801  -2.852  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.302   4.173  -3.528  1.00  0.00           C  
HETATM   27  N4  UNL     1      -3.615   3.622  -4.619  1.00  0.00           N  
HETATM   28  O4  UNL     1      -4.095   5.110  -2.915  1.00  0.00           O  
HETATM   29  N5  UNL     1      -1.448   1.978   0.412  1.00  0.00           N  
HETATM   30  C21 UNL     1      -2.149   1.312   1.109  1.00  0.00           C  
HETATM   31  O5  UNL     1      -1.565   0.734   2.280  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.623   0.944   0.984  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.142   0.538   2.341  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.545   0.142   2.463  1.00  0.00           C  
HETATM   35  S1  UNL     1      -5.914  -1.332   1.487  1.00  0.00           S  
HETATM   36  O6  UNL     1      -7.573  -1.700   1.746  1.00  0.00           O  
HETATM   37  C25 UNL     1      -8.276  -0.491   1.895  1.00  0.00           C  
HETATM   38  N6  UNL     1      -4.007   0.258  -0.104  1.00  0.00           N  
HETATM   39  C26 UNL     1      -4.302  -0.360  -1.070  1.00  0.00           C  
HETATM   40  O7  UNL     1      -5.652  -0.421  -1.597  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.408  -1.174  -1.927  1.00  0.00           C  
HETATM   42  C28 UNL     1      -4.047  -2.525  -2.216  1.00  0.00           C  
HETATM   43  C29 UNL     1      -3.241  -3.421  -3.078  1.00  0.00           C  
HETATM   44  C30 UNL     1      -2.949  -2.871  -4.451  1.00  0.00           C  
HETATM   45  C31 UNL     1      -3.965  -4.739  -3.243  1.00  0.00           C  
HETATM   46  N7  UNL     1      -2.061  -1.186  -1.688  1.00  0.00           N  
HETATM   47  C32 UNL     1      -1.118  -1.382  -0.971  1.00  0.00           C  
HETATM   48  O8  UNL     1       0.178  -1.143  -1.483  1.00  0.00           O  
HETATM   49  C33 UNL     1      -1.126  -1.853   0.418  1.00  0.00           C  
HETATM   50  N8  UNL     1      -0.866  -3.262   0.610  1.00  0.00           N  
HETATM   51  C34 UNL     1      -2.017  -4.176   0.449  1.00  0.00           C  
HETATM   52  C35 UNL     1       0.330  -3.871   0.958  1.00  0.00           C  
HETATM   53  O9  UNL     1       0.245  -4.885   1.756  1.00  0.00           O  
HETATM   54  C36 UNL     1       1.724  -3.532   0.548  1.00  0.00           C  
HETATM   55  C37 UNL     1       2.485  -4.882   0.508  1.00  0.00           C  
HETATM   56  C38 UNL     1       2.595  -5.480   1.909  1.00  0.00           C  
HETATM   57  O10 UNL     1       3.769  -4.761   0.047  1.00  0.00           O  
HETATM   58  N9  UNL     1       2.403  -2.697   1.401  1.00  0.00           N  
HETATM   59  C39 UNL     1       3.071  -1.714   1.628  1.00  0.00           C  
HETATM   60  O11 UNL     1       3.410  -1.566   3.047  1.00  0.00           O  
HETATM   61  H1  UNL     1       5.975  -1.087   2.258  1.00  0.00           H  
HETATM   62  H2  UNL     1       7.512  -1.755   1.512  1.00  0.00           H  
HETATM   63  H3  UNL     1       6.956  -0.144   1.086  1.00  0.00           H  
HETATM   64  H4  UNL     1       5.671  -2.812   0.342  1.00  0.00           H  
HETATM   65  H5  UNL     1       6.589  -1.722  -0.685  1.00  0.00           H  
HETATM   66  H6  UNL     1       4.981  -0.025  -0.734  1.00  0.00           H  
HETATM   67  H7  UNL     1       4.227  -2.738  -1.513  1.00  0.00           H  
HETATM   68  H8  UNL     1       4.390  -1.228  -2.383  1.00  0.00           H  
HETATM   69  H9  UNL     1       2.860  -1.472  -1.492  1.00  0.00           H  
HETATM   70  H10 UNL     1       2.797  -0.088   0.358  1.00  0.00           H  
HETATM   71  H11 UNL     1       4.515   2.170   3.804  1.00  0.00           H  
HETATM   72  H12 UNL     1       5.941   1.852   0.133  1.00  0.00           H  
HETATM   73  H13 UNL     1       6.645   3.614   1.494  1.00  0.00           H  
HETATM   74  H14 UNL     1       4.912   4.274   1.569  1.00  0.00           H  
HETATM   75  H15 UNL     1       6.811   4.245  -0.718  1.00  0.00           H  
HETATM   76  H16 UNL     1       5.282   5.255  -0.445  1.00  0.00           H  
HETATM   77  H17 UNL     1       4.473   3.667  -2.131  1.00  0.00           H  
HETATM   78  H18 UNL     1       5.608   2.422  -1.575  1.00  0.00           H  
HETATM   79  H19 UNL     1       2.517   4.371   1.482  1.00  0.00           H  
HETATM   80  H20 UNL     1       0.902   1.874   1.995  1.00  0.00           H  
HETATM   81  H21 UNL     1       2.323   2.538   2.971  1.00  0.00           H  
HETATM   82  H22 UNL     1      -0.427   3.382   3.077  1.00  0.00           H  
HETATM   83  H23 UNL     1       1.034   4.112   3.929  1.00  0.00           H  
HETATM   84  H24 UNL     1      -0.312   5.568   2.062  1.00  0.00           H  
HETATM   85  H25 UNL     1       1.495   5.499   2.072  1.00  0.00           H  
HETATM   86  H26 UNL     1      -0.540   2.133  -1.402  1.00  0.00           H  
HETATM   87  H27 UNL     1      -3.064   2.428  -1.661  1.00  0.00           H  
HETATM   88  H28 UNL     1      -2.891   4.027  -0.953  1.00  0.00           H  
HETATM   89  H29 UNL     1      -1.339   4.663  -2.896  1.00  0.00           H  
HETATM   90  H30 UNL     1      -1.503   3.031  -3.519  1.00  0.00           H  
HETATM   91  H31 UNL     1      -4.503   3.868  -5.097  1.00  0.00           H  
HETATM   92  H32 UNL     1      -4.742   4.931  -2.148  1.00  0.00           H  
HETATM   93  H33 UNL     1      -1.885   1.221   3.133  1.00  0.00           H  
HETATM   94  H34 UNL     1      -4.073   2.024   0.880  1.00  0.00           H  
HETATM   95  H35 UNL     1      -3.972   1.432   3.024  1.00  0.00           H  
HETATM   96  H36 UNL     1      -3.455  -0.247   2.738  1.00  0.00           H  
HETATM   97  H37 UNL     1      -6.238   0.967   2.168  1.00  0.00           H  
HETATM   98  H38 UNL     1      -5.739  -0.052   3.568  1.00  0.00           H  
HETATM   99  H39 UNL     1      -9.342  -0.731   1.778  1.00  0.00           H  
HETATM  100  H40 UNL     1      -7.957   0.241   1.117  1.00  0.00           H  
HETATM  101  H41 UNL     1      -8.054  -0.092   2.887  1.00  0.00           H  
HETATM  102  H42 UNL     1      -5.745   0.065  -2.469  1.00  0.00           H  
HETATM  103  H43 UNL     1      -3.529  -0.641  -2.960  1.00  0.00           H  
HETATM  104  H44 UNL     1      -4.367  -3.056  -1.315  1.00  0.00           H  
HETATM  105  H45 UNL     1      -5.011  -2.297  -2.765  1.00  0.00           H  
HETATM  106  H46 UNL     1      -2.235  -3.602  -2.613  1.00  0.00           H  
HETATM  107  H47 UNL     1      -1.908  -2.444  -4.518  1.00  0.00           H  
HETATM  108  H48 UNL     1      -2.907  -3.752  -5.148  1.00  0.00           H  
HETATM  109  H49 UNL     1      -3.704  -2.193  -4.842  1.00  0.00           H  
HETATM  110  H50 UNL     1      -3.243  -5.527  -3.581  1.00  0.00           H  
HETATM  111  H51 UNL     1      -4.392  -5.064  -2.272  1.00  0.00           H  
HETATM  112  H52 UNL     1      -4.716  -4.640  -4.053  1.00  0.00           H  
HETATM  113  H53 UNL     1       0.468  -0.193  -1.698  1.00  0.00           H  
HETATM  114  H54 UNL     1      -2.068  -1.596   0.957  1.00  0.00           H  
HETATM  115  H55 UNL     1      -0.331  -1.292   1.025  1.00  0.00           H  
HETATM  116  H56 UNL     1      -1.943  -4.675  -0.532  1.00  0.00           H  
HETATM  117  H57 UNL     1      -2.038  -4.903   1.292  1.00  0.00           H  
HETATM  118  H58 UNL     1      -2.973  -3.638   0.499  1.00  0.00           H  
HETATM  119  H59 UNL     1       1.707  -3.225  -0.523  1.00  0.00           H  
HETATM  120  H60 UNL     1       1.922  -5.570  -0.183  1.00  0.00           H  
HETATM  121  H61 UNL     1       1.978  -6.393   2.004  1.00  0.00           H  
HETATM  122  H62 UNL     1       3.651  -5.802   2.094  1.00  0.00           H  
HETATM  123  H63 UNL     1       2.311  -4.770   2.704  1.00  0.00           H  
HETATM  124  H64 UNL     1       3.960  -5.486  -0.627  1.00  0.00           H  
HETATM  125  H65 UNL     1       2.609  -1.209   3.588  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4    5   66
CONECT    4   67   68   69
CONECT    5    6   59   70
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   71
CONECT    9   10   13   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   20   79
CONECT   17   18   80   81
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   29   86
CONECT   24   25   87   88
CONECT   25   26   89   90
CONECT   26   27   27   28
CONECT   27   91
CONECT   28   92
CONECT   29   30   30
CONECT   30   31   32
CONECT   31   93
CONECT   32   33   38   94
CONECT   33   34   95   96
CONECT   34   35   97   98
CONECT   35   36
CONECT   36   37
CONECT   37   99  100  101
CONECT   38   39   39
CONECT   39   40   41
CONECT   40  102
CONECT   41   42   46  103
CONECT   42   43  104  105
CONECT   43   44   45  106
CONECT   44  107  108  109
CONECT   45  110  111  112
CONECT   46   47   47
CONECT   47   48   49
CONECT   48  113
CONECT   49   50  114  115
CONECT   50   51   52
CONECT   51  116  117  118
CONECT   52   53   53   54
CONECT   54   55   58  119
CONECT   55   56   57  120
CONECT   56  121  122  123
CONECT   57  124
CONECT   58   59   59
CONECT   59   60
CONECT   60  125
END

HMDB0303376
     RDKit          3D
Cyclosquamosin C
125127  0  0  0  0  0  0  0  0999 V2000
    6.5673   -1.1555    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -1.7236    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -1.0114   -0.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9470   -1.6806   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.5836    0.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2173    0.3823    1.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.4794    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    2.0656    3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    2.3162    0.6854 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6601    3.7030    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    4.2404   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.2432   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.8013   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    2.8429   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    2.2099   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    3.4983    1.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5042    2.7376    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    3.7836    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    4.9457    1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    4.0995    0.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    3.9560   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    4.9532   -1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    2.7754   -0.6745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3027    3.2192   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    3.8008   -2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    4.1726   -3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    3.6219   -4.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    5.1103   -2.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    1.9782    0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.3123    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.7340    2.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.9442    0.9843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1417    0.5381    2.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    0.1417    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -1.3319    1.4874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5731   -1.6997    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760   -0.4914    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    0.2582   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.3601   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -0.4212   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -1.1743   -1.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0468   -2.5251   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -3.4209   -3.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -2.8706   -4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -4.7394   -3.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.1862   -1.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -1.3823   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -1.1428   -1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.8527    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -3.2618    0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -4.1763    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -3.8711    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -4.8852    1.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -3.5325    0.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855   -4.8818    0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5948   -5.4798    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -4.7613    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -2.6968    1.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.7141    1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.5657    3.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -1.0871    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -1.7547    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.1444    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -2.8121    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -1.7224   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -0.0255   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.7380   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.2277   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.4716   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.0882    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    2.1702    3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    1.8521    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    3.6140    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    4.2741    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    4.2446   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    5.2547   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    3.6674   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    2.4225   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    4.3709    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.8743    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    2.5379    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    3.3818    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    4.1118    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    5.5682    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    5.4995    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.1331   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    2.4279   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    4.0267   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    4.6634   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    3.0309   -3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    3.8677   -5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    4.9309   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    1.2214    3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    2.0243    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    1.4319    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -0.2468    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    0.9669    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -0.0522    3.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3417   -0.7309    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9566    0.2408    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0536   -0.0916    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.0654   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.6406   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -3.0556   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -2.2974   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -3.6022   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.4437   -4.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -3.7521   -5.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.1926   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -5.5269   -3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -5.0638   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156   -4.6400   -4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.1927   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -1.5959    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.2919    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -4.6753   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -4.9029    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -3.6383    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -3.2255   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -5.5705   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -6.3928    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -5.8017    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -4.7695    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -5.4861   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.2093    3.5881 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 26 28  1  0
 23 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 41 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 54 58  1  0
 58 59  2  0
 59 60  1  0
 59  5  1  0
 13  9  1  0
 20 16  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  6
  4 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  6
  8 71  1  0
  9 72  1  6
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 16 79  1  1
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 23 86  1  6
 24 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 27 91  1  0
 28 92  1  0
 31 93  1  0
 32 94  1  6
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 37 99  1  0
 37100  1  0
 37101  1  0
 40102  1  0
 41103  1  6
 42104  1  0
 42105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 45112  1  0
 48113  1  0
 49114  1  0
 49115  1  0
 51116  1  0
 51117  1  0
 51118  1  0
 54119  1  6
 55120  1  6
 56121  1  0
 56122  1  0
 56123  1  0
 57124  1  0
 60125  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₅N₉O₁₁S

Average Molecular Weight

868.06

Monoisotopic Molecular Weight

867.452425123

IUPAC Name

3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@]([H])(CCSOC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC

InChI Identifier

InChI=1S/C39H65N9O11S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-60-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,55)/t22-,23+,24+,25+,26+,27+,28+,31+,32+/m1/s1

InChI Key

FIFLPXKROTYZFP-XQJMZRAESA-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
Macrolactam
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Organic thioperoxide
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carbonyl group
Organic oxide
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	1.05	ALOGPS
logP	-0.83	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-0.64	ChemAxon
pKa (Strongest Basic)	12.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	297.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	232.29 m³·mol⁻¹	ChemAxon
Polarizability	90.09 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]+	284.96	32859911
AllCCS	[M+H-H2O]+	285.3	32859911
AllCCS	[M+Na]+	284.491	32859911
AllCCS	[M+NH4]+	284.602	32859911
AllCCS	[M-H]-	263.262	32859911
AllCCS	[M+Na-2H]-	268.306	32859911
AllCCS	[M+HCOO]-	273.877	32859911
DeepCCS	[M+H]+	269.798	30932474
DeepCCS	[M-H]-	267.903	30932474
DeepCCS	[M-2H]-	301.916	30932474
DeepCCS	[M+Na]+	275.937	30932474

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 C 10V, Positive-QTOF	splash10-0udi-0000000090-6e7dbdfe2de2205f6c44	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 20V, Positive-QTOF	splash10-0f89-1000000290-558db548c48de40cafb0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 40V, Positive-QTOF	splash10-106r-6914200000-73d93c524278e1b2c494	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 10V, Negative-QTOF	splash10-02ft-3200000190-7644861b1b912e32aa64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 20V, Negative-QTOF	splash10-0bta-9000000150-8d5ae899bfe8aa383620	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 40V, Negative-QTOF	splash10-03dl-9330311100-6954e786ce7076967e7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 10V, Positive-QTOF	splash10-014i-0000000090-bd2e8e696de1f136cc6a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 20V, Positive-QTOF	splash10-014i-0000000090-f81c160929343278ad18	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 40V, Positive-QTOF	splash10-0006-7000000790-3d32ea7f595e9c5dfbd5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 10V, Negative-QTOF	splash10-014i-0000000090-49e857464c3bffe00892	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 20V, Negative-QTOF	splash10-03k9-3000000490-b960199f9e5946c1015d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin C 40V, Negative-QTOF	splash10-0006-6000000930-6774dd5e894d6336ce14	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

FDB012271

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

56671523

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 C (HMDB0303376)

MOL for HMDB0303376 (Cyclosquamosin C)

3D MOL for HMDB0303376 (Cyclosquamosin C)

3D SDF for HMDB0303376 (Cyclosquamosin C)

3D-SDF for HMDB0303376 (Cyclosquamosin C)

PDB for HMDB0303376 (Cyclosquamosin C)

3D PDB for HMDB0303376 (Cyclosquamosin C)

SMILES for HMDB0303376 (Cyclosquamosin C)

INCHI for HMDB0303376 (Cyclosquamosin C)

Structure for HMDB0303376 (Cyclosquamosin C)

3D Structure for HMDB0303376 (Cyclosquamosin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra