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Showing metabocard for Cyclolinopeptide A (HMDB0038675)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:00:31 UTC
Update Date2022-03-07 02:55:52 UTC
HMDB IDHMDB0038675
Secondary Accession Numbers
  • HMDB38675
Metabolite Identification
Common NameCyclolinopeptide A
DescriptionCyclolinopeptide A 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. Cyclolinopeptide A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyclolinopeptide a has been detected, but not quantified in, fats and oils and flaxseeds. This could make cyclolinopeptide a a potential biomarker for the consumption of these foods.
Structure
Data?1563863238
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038675 (Cyclolinopeptide A)


  Mrv0541 01081309562D          

 75 79  0  0  1  0            999 V2000
   -0.5559   -9.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -9.2552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8243   -8.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -8.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0015   -8.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -7.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -8.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9651   -7.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -8.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -9.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545  -10.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -7.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -9.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -8.9425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3921   -9.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -9.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -9.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -6.1820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9547   -6.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -5.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318   -6.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152   -5.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453   -7.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -4.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -5.7550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9443   -5.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -5.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9806   -6.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -6.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -4.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -4.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3996   -6.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7799   -7.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6131   -6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -5.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -3.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5929   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -5.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -5.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -5.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -6.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -5.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -7.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -7.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -6.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -7.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -7.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -9.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -9.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794  -10.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825  -10.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -9.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -8.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -8.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777  -10.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 70  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  1 10  2  0  0  0  0
  4 11  2  0  0  0  0
  2 12  1  1  0  0  0
  7 13  2  0  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  6  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 28 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  6  0  0  0
 31 47  1  6  0  0  0
 47 48  1  0  0  0  0
 52 48  2  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 49 53  2  0  0  0  0
 46 54  1  0  0  0  0
 58 54  2  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
 55 59  2  0  0  0  0
 44 60  1  0  0  0  0
 44 61  2  0  0  0  0
 65 60  1  0  0  0  0
 62 60  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
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 65 71  1  0  0  0  0
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 71 72  2  0  0  0  0
 14 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038675 (Cyclolinopeptide A)

HMDB0038675
     RDKit          3D
Cyclolinopeptide A
160164  0  0  0  0  0  0  0  0999 V2000
    5.6130    4.8900   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    4.5698   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    4.0949   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9086    5.2799   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    3.7442    0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9715    4.9374    0.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    5.4928    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    6.6700    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    4.9172    1.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0350    4.9392    3.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    6.3860    3.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    4.2906    4.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    3.6017    1.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    3.0901    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    2.0678    2.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    3.5591    0.9362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1270    4.5426    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    4.9805    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    5.9487    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    5.6639   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    2.4484    0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    1.6476   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    1.6111   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.8077   -1.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8604    1.3757   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    1.4568   -3.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.3422   -4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    0.3526   -4.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594    1.4636   -5.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395    2.5843   -4.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473    2.5539   -3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.4160   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -0.6901    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -0.6656    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -1.9132    0.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3204   -1.6791    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   -2.8812    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -3.1929    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -4.2791    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8681   -5.1362    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -4.8636    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335   -3.7554    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -3.0650    1.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -3.4809    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -3.6435    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -3.7930   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -3.4075   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -4.4567   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -5.6497   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -5.2300   -0.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -6.0217   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -7.2401    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -5.5410   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -6.7890   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -7.1050    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -5.9571    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -4.8864    1.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -3.5557    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -2.9677    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.7429    0.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1687   -3.6348   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -4.2625    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -5.1175    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -3.3413    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -1.5145    0.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -0.2755    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.0585    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    0.7021   -0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2670    0.3397   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    0.0302   -2.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.0964   -2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.2056   -3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    1.3192    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    2.6579    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    3.0387    2.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849    4.0294   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    5.2020   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038675 (Cyclolinopeptide A)


  Mrv0541 01081309562D          

 75 79  0  0  1  0            999 V2000
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    3.2045  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777  -10.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 70  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  1 10  2  0  0  0  0
  4 11  2  0  0  0  0
  2 12  1  1  0  0  0
  7 13  2  0  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  6  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 28 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  6  0  0  0
 31 47  1  6  0  0  0
 47 48  1  0  0  0  0
 52 48  2  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 49 53  2  0  0  0  0
 46 54  1  0  0  0  0
 58 54  2  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 55 59  2  0  0  0  0
 44 60  1  0  0  0  0
 44 61  2  0  0  0  0
 65 60  1  0  0  0  0
 62 60  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 71  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 66 70  1  0  0  0  0
 66 71  1  0  0  0  0
 71 72  2  0  0  0  0
 14 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038675

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1

> <INCHI_KEY>
DTEHCBOGAUCOJT-NWGSHBOFSA-N

> <FORMULA>
C57H85N9O9

> <MOLECULAR_WEIGHT>
1040.3397

> <EXACT_MASS>
1039.647025363

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
112.84348226913133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
5.011202491333332

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.956743157698835

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.583583496619188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9790466616304405

> <JCHEM_POLAR_SURFACE_AREA>
244.31999999999996

> <JCHEM_REFRACTIVITY>
283.90579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-18-isopropyl-9,12,21-tris(2-methylpropyl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038675 (Cyclolinopeptide A)

HMDB0038675
     RDKit          3D
Cyclolinopeptide A
160164  0  0  0  0  0  0  0  0999 V2000
    5.6130    4.8900   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    4.5698   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    4.0949   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9086    5.2799   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    3.7442    0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9715    4.9374    0.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    5.4928    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    6.6700    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    4.9172    1.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0350    4.9392    3.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    6.3860    3.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    4.2906    4.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    3.6017    1.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    3.0901    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    2.0678    2.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    3.5591    0.9362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1270    4.5426    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    4.9805    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    5.9487    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    5.6639   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    2.4484    0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    1.6476   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    1.6111   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.8077   -1.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8604    1.3757   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    1.4568   -3.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.3422   -4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    0.3526   -4.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594    1.4636   -5.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395    2.5843   -4.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473    2.5539   -3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.4160   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -0.6901    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -0.6656    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -1.9132    0.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3204   -1.6791    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   -2.8812    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -3.1929    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -4.2791    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8681   -5.1362    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -4.8636    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335   -3.7554    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -3.0650    1.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -3.4809    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -3.6435    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -3.7930   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -3.4075   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -4.4567   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -5.6497   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -5.2300   -0.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -6.0217   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -7.2401    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -5.5410   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -6.7890   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -7.1050    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -5.9571    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -4.8864    1.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -3.5557    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -2.9677    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.7429    0.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1687   -3.6348   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -4.2625    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -5.1175    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -3.3413    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -1.5145    0.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -0.2755    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.0585    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    0.7021   -0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2670    0.3397   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    0.0302   -2.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.0964   -2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.2056   -3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    1.3192    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    2.6579    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    3.0387    2.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849    4.0294   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    5.2020   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    5.7725   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    3.7633    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    5.5108    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    3.3020   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    6.2376   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    5.2171   -2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    5.1778   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    3.4253   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    5.4463    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    5.5704    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    4.3790    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    6.7385    3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    6.9551    3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    6.4862    4.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    3.2209    4.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    4.7505    5.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    4.4279    3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    2.9373    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    4.1328    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    4.0333    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    5.4088    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044    4.1015    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    5.7116    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2613    5.9192    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    7.0006    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    6.1222   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    4.8785   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    6.4155   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    2.2416    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -0.1920   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.6324   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    2.3657   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340   -0.5939   -4.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431   -0.5179   -5.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1174    1.4535   -5.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464    3.4820   -4.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    3.4316   -2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.0563   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -2.0294   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.4665    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.7793    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -2.5390   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4427   -4.4780   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5266   -6.0072    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101   -5.5531    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -3.6097    3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -3.7122    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -3.3246   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.3631   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -3.5026   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -4.2229   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -4.7189   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -6.5457   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -5.9455   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -4.9551   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -7.6091   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -6.5673   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -8.0539    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -7.2714    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -5.7242    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -6.2242    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722   -2.4372   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -4.3538   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -2.9234   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761   -5.0153    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -5.7691   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782   -5.8016    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858   -4.5225   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713   -3.7323    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   -2.3223    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -3.2226    2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -1.5969    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    1.5245   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    1.2030   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -0.4839   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.9413   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -1.3523   -3.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933   -0.9828   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011   -2.0271   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.0389   -4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.3044   -3.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.3723   -3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    0.5801    1.2320 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  1  0
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 71155  1  0
 71156  1  0
 72157  1  0
 72158  1  0
 72159  1  0
 73160  1  0
M  END
Download

PDB for HMDB0038675 (Cyclolinopeptide A)

HEADER    PROTEIN                                 08-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-13         0                                  
HETATM    1  C   UNK     0      -1.038 -16.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.450 -17.276   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.539 -16.187   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.026 -16.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.115 -15.497   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.603 -15.896   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.692 -14.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.179 -15.205   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.268 -14.116   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.436 -15.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.425 -18.073   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.848 -18.764   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.293 -13.319   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.514 -16.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.578 -16.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.065 -17.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.464 -18.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.489 -17.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.870 -12.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.958 -11.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.382 -12.230   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       9.560 -10.052   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      11.446 -11.938   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.535 -10.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.845 -13.426   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.072  -9.654   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.674  -8.166   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.983 -10.743   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.496 -10.344   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.407 -11.433   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.919 -11.034   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.830 -12.123   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       4.806 -12.921   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.585  -9.255   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.097  -8.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.699  -7.369   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.008  -9.945   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.848 -20.304   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.182 -21.074   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.485 -21.074   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.343 -11.725   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.746 -12.814   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.233 -12.415   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.322 -13.504   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.056 -10.237   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.144 -11.326   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.521  -9.547   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.107  -8.928   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.227  -6.618   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.561  -7.388   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.561  -8.928   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.227  -9.698   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.107  -7.388   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.632 -10.928   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.966  -8.618   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.299  -9.388   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.299 -10.928   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.966 -11.698   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.632  -9.388   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.810 -13.105   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.291 -14.478   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.779 -11.909   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.217 -12.461   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.136 -13.998   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      -5.649 -14.397   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      -3.564 -17.415   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.534 -18.612   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.695 -19.903   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.207 -19.504   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      -2.127 -17.967   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      -4.070 -15.615   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -3.396 -15.285   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       4.608 -18.703   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.982 -19.399   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.318 -19.545   0.000  0.00  0.00           C+0
CONECT    1   70    2   10                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   19                                                       
CONECT   10    1                                                            
CONECT   11    4                                                            
CONECT   12    2   38                                                       
CONECT   13    7                                                            
CONECT   14    5   73                                                       
CONECT   15    8   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19    9   20   21                                                  
CONECT   20   19   22   23                                                  
CONECT   21   19                                                            
CONECT   22   20   26                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32   47                                                  
CONECT   32   31   41                                                       
CONECT   33   30                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   12   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   32   42   45                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   60   61                                                  
CONECT   45   41                                                            
CONECT   46   42   54                                                       
CONECT   47   31   48                                                       
CONECT   48   47   52   53                                                  
CONECT   49   50   53                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   48   51                                                       
CONECT   53   48   49                                                       
CONECT   54   46   58   59                                                  
CONECT   55   56   59                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   54   57                                                       
CONECT   59   54   55                                                       
CONECT   60   44   65   62                                                  
CONECT   61   44                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   60   64   71                                                  
CONECT   66   67   70   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70    1   69   66                                                  
CONECT   71   65   66   72                                                  
CONECT   72   71                                                            
CONECT   73   14   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END
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3D PDB for HMDB0038675 (Cyclolinopeptide A)

COMPND    HMDB0038675
HETATM    1  C1  UNL     1       5.613   4.890  -1.472  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.674   4.570  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.408   4.095  -0.905  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.909   5.280  -1.776  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.304   3.744   0.075  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.972   4.937   0.826  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.728   5.493   1.148  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.498   6.670   0.670  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.359   4.917   1.964  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.035   4.939   3.449  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.265   6.386   3.799  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.028   4.291   4.259  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.794   3.602   1.578  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.097   3.090   1.644  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.312   2.068   2.415  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.312   3.559   0.936  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.127   4.543   1.800  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.368   4.980   1.024  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.192   5.949   1.852  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.028   5.664  -0.261  1.00  0.00           C  
HETATM   21  N3  UNL     1      -4.227   2.448   0.684  1.00  0.00           N  
HETATM   22  C17 UNL     1      -4.350   1.648  -0.439  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.511   1.611  -1.001  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.325   0.808  -1.097  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.860   1.376  -2.427  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.049   1.457  -3.315  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.382   0.342  -4.064  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.482   0.353  -4.931  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.259   1.464  -5.063  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.940   2.584  -4.322  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.847   2.554  -3.470  1.00  0.00           C  
HETATM   32  N4  UNL     1      -2.234   0.416  -0.253  1.00  0.00           N  
HETATM   33  C26 UNL     1      -2.157  -0.690   0.591  1.00  0.00           C  
HETATM   34  O4  UNL     1      -1.259  -0.666   1.510  1.00  0.00           O  
HETATM   35  C27 UNL     1      -2.982  -1.913   0.577  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.320  -1.679   1.294  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.175  -2.881   1.305  1.00  0.00           C  
HETATM   38  C30 UNL     1      -6.006  -3.193   0.227  1.00  0.00           C  
HETATM   39  C31 UNL     1      -6.820  -4.279   0.213  1.00  0.00           C  
HETATM   40  C32 UNL     1      -6.868  -5.136   1.269  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.058  -4.864   2.362  1.00  0.00           C  
HETATM   42  C34 UNL     1      -5.234  -3.755   2.367  1.00  0.00           C  
HETATM   43  N5  UNL     1      -2.296  -3.065   1.083  1.00  0.00           N  
HETATM   44  C35 UNL     1      -0.984  -3.481   0.940  1.00  0.00           C  
HETATM   45  O5  UNL     1      -0.263  -3.643   1.997  1.00  0.00           O  
HETATM   46  C36 UNL     1      -0.220  -3.793  -0.305  1.00  0.00           C  
HETATM   47  C37 UNL     1      -0.898  -3.407  -1.572  1.00  0.00           C  
HETATM   48  C38 UNL     1      -1.936  -4.457  -1.771  1.00  0.00           C  
HETATM   49  C39 UNL     1      -1.376  -5.650  -1.030  1.00  0.00           C  
HETATM   50  N6  UNL     1      -0.107  -5.230  -0.463  1.00  0.00           N  
HETATM   51  C40 UNL     1       1.004  -6.022  -0.111  1.00  0.00           C  
HETATM   52  O6  UNL     1       0.797  -7.240   0.254  1.00  0.00           O  
HETATM   53  C41 UNL     1       2.426  -5.541  -0.132  1.00  0.00           C  
HETATM   54  C42 UNL     1       3.325  -6.789  -0.088  1.00  0.00           C  
HETATM   55  C43 UNL     1       3.371  -7.105   1.390  1.00  0.00           C  
HETATM   56  C44 UNL     1       2.681  -5.957   2.090  1.00  0.00           C  
HETATM   57  N7  UNL     1       2.810  -4.886   1.095  1.00  0.00           N  
HETATM   58  C45 UNL     1       3.200  -3.556   1.271  1.00  0.00           C  
HETATM   59  O7  UNL     1       2.758  -2.968   2.317  1.00  0.00           O  
HETATM   60  C46 UNL     1       4.067  -2.743   0.384  1.00  0.00           C  
HETATM   61  C47 UNL     1       5.169  -3.635  -0.117  1.00  0.00           C  
HETATM   62  C48 UNL     1       6.013  -4.263   0.932  1.00  0.00           C  
HETATM   63  C49 UNL     1       7.057  -5.118   0.205  1.00  0.00           C  
HETATM   64  C50 UNL     1       6.719  -3.341   1.863  1.00  0.00           C  
HETATM   65  N8  UNL     1       4.534  -1.515   0.962  1.00  0.00           N  
HETATM   66  C51 UNL     1       4.821  -0.275   0.368  1.00  0.00           C  
HETATM   67  O8  UNL     1       6.064   0.058   0.408  1.00  0.00           O  
HETATM   68  C52 UNL     1       3.945   0.702  -0.283  1.00  0.00           C  
HETATM   69  C53 UNL     1       3.267   0.340  -1.545  1.00  0.00           C  
HETATM   70  C54 UNL     1       4.076   0.030  -2.741  1.00  0.00           C  
HETATM   71  C55 UNL     1       5.033  -1.096  -2.709  1.00  0.00           C  
HETATM   72  C56 UNL     1       3.150  -0.206  -3.959  1.00  0.00           C  
HETATM   73  N9  UNL     1       3.021   1.319   0.680  1.00  0.00           N  
HETATM   74  C57 UNL     1       2.793   2.658   0.959  1.00  0.00           C  
HETATM   75  O9  UNL     1       3.035   3.039   2.177  1.00  0.00           O  
HETATM   76  H1  UNL     1       5.785   4.029  -2.113  1.00  0.00           H  
HETATM   77  H2  UNL     1       6.600   5.202  -1.048  1.00  0.00           H  
HETATM   78  H3  UNL     1       5.237   5.772  -2.045  1.00  0.00           H  
HETATM   79  H4  UNL     1       5.220   3.763   0.270  1.00  0.00           H  
HETATM   80  H5  UNL     1       4.629   5.511   0.270  1.00  0.00           H  
HETATM   81  H6  UNL     1       3.622   3.302  -1.635  1.00  0.00           H  
HETATM   82  H7  UNL     1       3.208   6.238  -1.332  1.00  0.00           H  
HETATM   83  H8  UNL     1       3.342   5.217  -2.795  1.00  0.00           H  
HETATM   84  H9  UNL     1       1.822   5.178  -1.876  1.00  0.00           H  
HETATM   85  H10 UNL     1       1.452   3.425  -0.557  1.00  0.00           H  
HETATM   86  H11 UNL     1       2.864   5.446   1.166  1.00  0.00           H  
HETATM   87  H12 UNL     1      -1.237   5.570   1.894  1.00  0.00           H  
HETATM   88  H13 UNL     1       1.007   4.379   3.549  1.00  0.00           H  
HETATM   89  H14 UNL     1       1.153   6.739   3.233  1.00  0.00           H  
HETATM   90  H15 UNL     1      -0.647   6.955   3.559  1.00  0.00           H  
HETATM   91  H16 UNL     1       0.506   6.486   4.879  1.00  0.00           H  
HETATM   92  H17 UNL     1      -0.789   3.221   4.362  1.00  0.00           H  
HETATM   93  H18 UNL     1      -1.121   4.751   5.270  1.00  0.00           H  
HETATM   94  H19 UNL     1      -2.011   4.428   3.778  1.00  0.00           H  
HETATM   95  H20 UNL     1      -0.050   2.937   1.221  1.00  0.00           H  
HETATM   96  H21 UNL     1      -3.081   4.133   0.029  1.00  0.00           H  
HETATM   97  H22 UNL     1      -4.500   4.033   2.712  1.00  0.00           H  
HETATM   98  H23 UNL     1      -3.536   5.409   2.131  1.00  0.00           H  
HETATM   99  H24 UNL     1      -6.004   4.102   0.844  1.00  0.00           H  
HETATM  100  H25 UNL     1      -6.011   5.712   2.920  1.00  0.00           H  
HETATM  101  H26 UNL     1      -7.261   5.919   1.565  1.00  0.00           H  
HETATM  102  H27 UNL     1      -5.838   7.001   1.679  1.00  0.00           H  
HETATM  103  H28 UNL     1      -4.035   6.122  -0.168  1.00  0.00           H  
HETATM  104  H29 UNL     1      -5.014   4.879  -1.052  1.00  0.00           H  
HETATM  105  H30 UNL     1      -5.818   6.415  -0.481  1.00  0.00           H  
HETATM  106  H31 UNL     1      -4.887   2.242   1.504  1.00  0.00           H  
HETATM  107  H32 UNL     1      -3.789  -0.192  -1.410  1.00  0.00           H  
HETATM  108  H33 UNL     1      -2.168   0.632  -2.866  1.00  0.00           H  
HETATM  109  H34 UNL     1      -2.373   2.366  -2.300  1.00  0.00           H  
HETATM  110  H35 UNL     1      -3.834  -0.594  -4.038  1.00  0.00           H  
HETATM  111  H36 UNL     1      -5.743  -0.518  -5.517  1.00  0.00           H  
HETATM  112  H37 UNL     1      -7.117   1.454  -5.746  1.00  0.00           H  
HETATM  113  H38 UNL     1      -6.546   3.482  -4.413  1.00  0.00           H  
HETATM  114  H39 UNL     1      -4.622   3.432  -2.911  1.00  0.00           H  
HETATM  115  H40 UNL     1      -1.385   1.056  -0.288  1.00  0.00           H  
HETATM  116  H41 UNL     1      -3.309  -2.029  -0.500  1.00  0.00           H  
HETATM  117  H42 UNL     1      -4.000  -1.467   2.359  1.00  0.00           H  
HETATM  118  H43 UNL     1      -4.825  -0.779   0.961  1.00  0.00           H  
HETATM  119  H44 UNL     1      -5.992  -2.539  -0.622  1.00  0.00           H  
HETATM  120  H45 UNL     1      -7.443  -4.478  -0.646  1.00  0.00           H  
HETATM  121  H46 UNL     1      -7.527  -6.007   1.244  1.00  0.00           H  
HETATM  122  H47 UNL     1      -6.110  -5.553   3.187  1.00  0.00           H  
HETATM  123  H48 UNL     1      -4.639  -3.610   3.265  1.00  0.00           H  
HETATM  124  H49 UNL     1      -2.914  -3.712   1.677  1.00  0.00           H  
HETATM  125  H50 UNL     1       0.793  -3.325  -0.271  1.00  0.00           H  
HETATM  126  H51 UNL     1      -1.247  -2.363  -1.624  1.00  0.00           H  
HETATM  127  H52 UNL     1      -0.140  -3.503  -2.382  1.00  0.00           H  
HETATM  128  H53 UNL     1      -2.937  -4.223  -1.354  1.00  0.00           H  
HETATM  129  H54 UNL     1      -2.064  -4.719  -2.858  1.00  0.00           H  
HETATM  130  H55 UNL     1      -1.304  -6.546  -1.671  1.00  0.00           H  
HETATM  131  H56 UNL     1      -2.066  -5.945  -0.192  1.00  0.00           H  
HETATM  132  H57 UNL     1       2.568  -4.955  -1.032  1.00  0.00           H  
HETATM  133  H58 UNL     1       2.855  -7.609  -0.672  1.00  0.00           H  
HETATM  134  H59 UNL     1       4.317  -6.567  -0.468  1.00  0.00           H  
HETATM  135  H60 UNL     1       2.791  -8.054   1.553  1.00  0.00           H  
HETATM  136  H61 UNL     1       4.401  -7.271   1.737  1.00  0.00           H  
HETATM  137  H62 UNL     1       3.102  -5.724   3.062  1.00  0.00           H  
HETATM  138  H63 UNL     1       1.610  -6.224   2.197  1.00  0.00           H  
HETATM  139  H64 UNL     1       3.372  -2.437  -0.445  1.00  0.00           H  
HETATM  140  H65 UNL     1       4.871  -4.354  -0.868  1.00  0.00           H  
HETATM  141  H66 UNL     1       5.873  -2.923  -0.674  1.00  0.00           H  
HETATM  142  H67 UNL     1       5.376  -5.015   1.473  1.00  0.00           H  
HETATM  143  H68 UNL     1       6.578  -5.769  -0.524  1.00  0.00           H  
HETATM  144  H69 UNL     1       7.478  -5.802   0.997  1.00  0.00           H  
HETATM  145  H70 UNL     1       7.886  -4.523  -0.177  1.00  0.00           H  
HETATM  146  H71 UNL     1       7.771  -3.732   2.009  1.00  0.00           H  
HETATM  147  H72 UNL     1       6.879  -2.322   1.457  1.00  0.00           H  
HETATM  148  H73 UNL     1       6.215  -3.223   2.845  1.00  0.00           H  
HETATM  149  H74 UNL     1       4.683  -1.597   2.027  1.00  0.00           H  
HETATM  150  H75 UNL     1       4.685   1.525  -0.628  1.00  0.00           H  
HETATM  151  H76 UNL     1       2.585   1.203  -1.853  1.00  0.00           H  
HETATM  152  H77 UNL     1       2.517  -0.484  -1.434  1.00  0.00           H  
HETATM  153  H78 UNL     1       4.685   0.941  -3.077  1.00  0.00           H  
HETATM  154  H79 UNL     1       5.392  -1.352  -3.770  1.00  0.00           H  
HETATM  155  H80 UNL     1       5.893  -0.983  -2.048  1.00  0.00           H  
HETATM  156  H81 UNL     1       4.501  -2.027  -2.424  1.00  0.00           H  
HETATM  157  H82 UNL     1       3.718  -0.039  -4.889  1.00  0.00           H  
HETATM  158  H83 UNL     1       2.898  -1.304  -3.882  1.00  0.00           H  
HETATM  159  H84 UNL     1       2.235   0.372  -3.845  1.00  0.00           H  
HETATM  160  H85 UNL     1       2.468   0.580   1.232  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   79   80
CONECT    3    4    5   81
CONECT    4   82   83   84
CONECT    5    6   74   85
CONECT    6    7   86
CONECT    7    8    8    9
CONECT    9   10   13   87
CONECT   10   11   12   88
CONECT   11   89   90   91
CONECT   12   92   93   94
CONECT   13   14   95
CONECT   14   15   15   16
CONECT   16   17   21   96
CONECT   17   18   97   98
CONECT   18   19   20   99
CONECT   19  100  101  102
CONECT   20  103  104  105
CONECT   21   22  106
CONECT   22   23   23   24
CONECT   24   25   32  107
CONECT   25   26  108  109
CONECT   26   27   27   31
CONECT   27   28  110
CONECT   28   29   29  111
CONECT   29   30  112
CONECT   30   31   31  113
CONECT   31  114
CONECT   32   33  115
CONECT   33   34   34   35
CONECT   35   36   43  116
CONECT   36   37  117  118
CONECT   37   38   38   42
CONECT   38   39  119
CONECT   39   40   40  120
CONECT   40   41  121
CONECT   41   42   42  122
CONECT   42  123
CONECT   43   44  124
CONECT   44   45   45   46
CONECT   46   47   50  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50   51
CONECT   51   52   52   53
CONECT   53   54   57  132
CONECT   54   55  133  134
CONECT   55   56  135  136
CONECT   56   57  137  138
CONECT   57   58
CONECT   58   59   59   60
CONECT   60   61   65  139
CONECT   61   62  140  141
CONECT   62   63   64  142
CONECT   63  143  144  145
CONECT   64  146  147  148
CONECT   65   66  149
CONECT   66   67   67   68
CONECT   68   69   73  150
CONECT   69   70  151  152
CONECT   70   71   72  153
CONECT   71  154  155  156
CONECT   72  157  158  159
CONECT   73   74  160
CONECT   74   75   75
END
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SMILES for HMDB0038675 (Cyclolinopeptide A)

CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C
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INCHI for HMDB0038675 (Cyclolinopeptide A)

InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC57H85N9O9
Average Molecular Weight1040.3397
Monoisotopic Molecular Weight1039.647025363
IUPAC Name(9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
Traditional Name(9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-18-isopropyl-9,12,21-tris(2-methylpropyl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CAS Registry Number33302-55-5
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C
InChI Identifier
InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1
InChI KeyDTEHCBOGAUCOJT-NWGSHBOFSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point243 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP3.77ALOGPS
logP5.01ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area244.32 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity283.91 m³·mol⁻¹ChemAxon
Polarizability112.84 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+312.43430932474
DeepCCS[M-H]-310.78130932474
DeepCCS[M-2H]-344.81530932474
DeepCCS[M+Na]+318.59130932474
AllCCS[M+H]+344.332859911
AllCCS[M+H-H2O]+344.432859911
AllCCS[M+NH4]+344.032859911
AllCCS[M+Na]+344.032859911
AllCCS[M-H]-221.432859911
AllCCS[M+Na-2H]-227.432859911
AllCCS[M+HCOO]-234.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 10V, Positive-QTOFsplash10-0006-9000000001-a46f906b5ad68b7d2c292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 20V, Positive-QTOFsplash10-0006-9000000004-c4339eeeed60d7aab43b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 40V, Positive-QTOFsplash10-01vo-9000000001-bef5e82386239213c3dc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 10V, Negative-QTOFsplash10-000i-9000000002-08b29b818a150395a6c32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 20V, Negative-QTOFsplash10-008j-9000000017-85bdd3e8aa520de985402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 40V, Negative-QTOFsplash10-0537-8000000029-f7d74fb045c8e5ffc6a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 10V, Positive-QTOFsplash10-0006-9000000000-f09a03931a76e4aa9f9c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 20V, Positive-QTOFsplash10-0006-9000000004-52863b407b8787ed0bb32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 40V, Positive-QTOFsplash10-0006-9000000002-22c0788cf0f5c71c76152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 10V, Negative-QTOFsplash10-000i-9000000000-a3ac6f044930731b67012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 20V, Negative-QTOFsplash10-000i-9000000001-1b5ca83ae6e95210f7232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide A 40V, Negative-QTOFsplash10-0f76-4000000019-a3b7d3ef7fba8e8a25182021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018079
KNApSAcK IDNot Available
Chemspider ID158403
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752420
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .