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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:03:29 UTC

Update Date

2021-09-24 04:03:29 UTC

HMDB ID

HMDB0303713

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl)

Description

2-[17-benzyl-3,6,9,12,15,18,21-heptahydroxy-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]acetic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-[17-benzyl-3,6,9,12,15,18,21-heptahydroxy-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]acetic acid.

Structure

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


  Mrv1533004241514412D          

 57 59  0  0  0  0            999 V2000
   -1.7948    2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -2.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -1.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -2.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -1.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -3.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    0.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    3.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    1.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    2.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

HMDB0303713
     RDKit          3D
Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl)
110112  0  0  0  0  0  0  0  0999 V2000
    7.0256    0.7115    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -0.7583    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953   -1.1848    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -1.3292    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.8927   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -1.5055   -1.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -2.4894   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -3.6480   -1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.3836   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -3.7253    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -4.1089    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -4.7852    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -3.7788    2.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.0776   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -2.3319   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.9433   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -1.9896    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -2.8373    0.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -2.5259    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -3.3042   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.3349    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -1.8673    1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700   -2.8651    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -2.5144    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794   -3.4825    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726   -4.8095    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -5.1739    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -4.2056    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.4224    1.7137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.9662    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.6245    2.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    1.8225    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    2.7939    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    2.1963   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    1.9523    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841    1.3976    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    1.0690   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8244    0.5060   -0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751    1.3040   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.8601   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.1616   -0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    1.6748   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    1.6433   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    2.3048   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    3.6608   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    4.5971   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    3.4831   -3.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.4923   -1.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.6560   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.7569   -2.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    1.7339   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    3.1361    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    3.1649    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.1965   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    1.5850   -0.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    0.5692   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    0.9359   -2.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    0.9051    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    1.2591    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.1428    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -1.2095    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897   -0.9255    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568   -2.2502    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764   -0.5346   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -1.2178    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -2.4450    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -1.3540   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.1234   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -1.5484    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -4.5105   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -3.6942    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -2.8221    2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.6212   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -2.0316    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -0.9272    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -3.7667    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8756    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -0.9400    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -2.1913    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249   -1.5002    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6973   -3.2040   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1468   -5.5520   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -6.2328    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829   -4.5441    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.9216    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    2.5145    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    3.4822    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    3.4067   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907    2.1889    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080    1.1980    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6109    1.1395   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584    1.0480   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    2.0407   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    0.1734   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    2.4031   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.1679   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    4.5115   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    4.5162   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    5.6501   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    4.0393   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    0.6536   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    1.0426    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    3.3026    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    3.8715    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2104    5.1371   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    3.8717   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.4370   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  6  7  1  0
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 55110  1  0
M  END


  Mrv1533004241514412D          

 57 59  0  0  0  0            999 V2000
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   -1.2821   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7303   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2194    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8539    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    3.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2085    1.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7057    2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 27 28  2  0  0  0  0
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 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303713

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)45-32(21(3)4)38(56)46-33(22(5)47)39(57)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,57)(H,45,55)(H,46,56)(H,50,51)

> <INCHI_KEY>
UOANVDYNZBBTBP-UHFFFAOYSA-N

> <FORMULA>
C39H53N7O11

> <MOLECULAR_WEIGHT>
795.891

> <EXACT_MASS>
795.380305555

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.24114585496486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.44585128433333565

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498494267522288

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.056920436614058

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759781

> <JCHEM_POLAR_SURFACE_AREA>
281.46

> <JCHEM_REFRACTIVITY>
202.4739000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-8-isopropyl-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303713
     RDKit          3D
Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl)
110112  0  0  0  0  0  0  0  0999 V2000
    7.0256    0.7115    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -0.7583    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953   -1.1848    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -1.3292    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.8927   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -1.5055   -1.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -2.4894   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -3.6480   -1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.3836   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -3.7253    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -4.1089    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -4.7852    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -3.7788    2.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.0776   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -2.3319   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.9433   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -1.9896    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -2.8373    0.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -2.5259    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -3.3042   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.3349    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -1.8673    1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700   -2.8651    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -2.5144    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794   -3.4825    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726   -4.8095    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -5.1739    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -4.2056    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.4224    1.7137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.9662    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.6245    2.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    1.8225    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    2.7939    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    2.1963   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    1.9523    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841    1.3976    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    1.0690   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8244    0.5060   -0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751    1.3040   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.8601   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.1616   -0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    1.6748   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    1.6433   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    2.3048   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    3.6608   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    4.5971   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    3.4831   -3.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.4923   -1.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.6560   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.7569   -2.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    1.7339   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    3.1361    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    3.1649    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.1965   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    1.5850   -0.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    0.5692   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    0.9359   -2.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    0.9051    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    1.2591    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.1428    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -1.2095    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897   -0.9255    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568   -2.2502    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764   -0.5346   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -1.2178    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -2.4450    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -1.3540   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.1234   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -1.5484    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -4.5105   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -3.6942    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -2.8221    2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.6212   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -2.0316    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -0.9272    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -3.7667    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8756    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -0.9400    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -2.1913    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249   -1.5002    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6973   -3.2040   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1468   -5.5520   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -6.2328    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829   -4.5441    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.9216    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    2.5145    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    3.4822    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    3.4067   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907    2.1889    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080    1.1980    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6109    1.1395   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584    1.0480   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    2.0407   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    0.1734   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    2.4031   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.1679   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    4.5115   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    4.5162   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    5.6501   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    4.0393   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    0.6536   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    1.0426    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    3.3026    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    3.8715    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    3.4966    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    2.1713    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    4.4910   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    5.1371   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    3.8717   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.4370   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  9 14  1  0
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 55110  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -3.350   4.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.218   3.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.754   3.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.550   1.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.014   1.757   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.346   0.370   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.393  -0.759   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.895  -0.416   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.939  -2.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.987  -3.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.488  -3.017   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.942  -1.545   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.536  -4.146   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.438  -2.573   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.208  -4.096   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.412  -5.056   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.225  -4.659   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.429  -3.699   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.763  -4.469   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.763  -6.009   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.097  -3.699   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.430  -4.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.430  -6.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.764  -6.779   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.764  -8.319   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.430  -9.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.097  -8.319   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.097  -6.779   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.097  -2.159   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.530  -1.596   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.734  -2.556   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.760  -0.073   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.193   0.489   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.397  -0.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.831   0.092   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.035  -0.868   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.805  -2.391   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.009  -3.351   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.372  -2.954   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.168  -1.994   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.556   0.887   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.009   2.359   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.511   2.701   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.962   3.487   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       3.461   3.145   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.593   4.417   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.261   5.805   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.057   4.302   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       0.389   2.915   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -1.146   3.030   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.815   4.417   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.190   5.574   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.346   5.459   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.858   6.962   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.416   4.959   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.368   6.088   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.917   5.302   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   32   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49    5   51                                                  
CONECT   51   50                                                            
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   44   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0303713
HETATM    1  C1  UNL     1       7.026   0.712   1.310  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.975  -0.758   1.138  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.295  -1.185   0.504  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.803  -1.329   0.416  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.600  -0.893  -0.983  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.481  -1.505  -1.662  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.591  -2.489  -1.252  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.655  -3.648  -1.810  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.520  -2.384  -0.208  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.457  -3.725   0.475  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.745  -4.109   1.115  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.614  -4.785   0.457  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.093  -3.779   2.412  1.00  0.00           O  
HETATM   14  N2  UNL     1       1.309  -2.078  -0.967  1.00  0.00           N  
HETATM   15  C10 UNL     1       0.017  -2.332  -0.531  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.756  -2.943  -1.368  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.596  -1.990   0.773  1.00  0.00           C  
HETATM   18  N3  UNL     1      -1.753  -2.837   0.954  1.00  0.00           N  
HETATM   19  C12 UNL     1      -3.055  -2.526   0.504  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.647  -3.304  -0.330  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.828  -1.335   0.928  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.883  -1.867   1.923  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.770  -2.865   1.348  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.926  -2.514   0.690  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.779  -3.483   0.152  1.00  0.00           C  
HETATM   26  C18 UNL     1      -7.473  -4.810   0.273  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.319  -5.174   0.928  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.475  -4.206   1.461  1.00  0.00           C  
HETATM   29  N4  UNL     1      -3.024  -0.422   1.714  1.00  0.00           N  
HETATM   30  C21 UNL     1      -2.923   0.966   1.615  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.122   1.625   2.714  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.626   1.823   0.468  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.743   2.794   0.160  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.033   2.196  -0.158  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.941   1.952   0.868  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.184   1.398   0.605  1.00  0.00           C  
HETATM   37  C27 UNL     1      -7.562   1.069  -0.683  1.00  0.00           C  
HETATM   38  O7  UNL     1      -8.824   0.506  -0.956  1.00  0.00           O  
HETATM   39  C28 UNL     1      -6.675   1.304  -1.701  1.00  0.00           C  
HETATM   40  C29 UNL     1      -5.431   1.860  -1.430  1.00  0.00           C  
HETATM   41  N5  UNL     1      -2.094   1.162  -0.697  1.00  0.00           N  
HETATM   42  C30 UNL     1      -1.170   1.675  -1.612  1.00  0.00           C  
HETATM   43  O8  UNL     1      -1.395   1.643  -2.851  1.00  0.00           O  
HETATM   44  C31 UNL     1       0.159   2.305  -1.254  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.137   3.661  -1.917  1.00  0.00           C  
HETATM   46  C33 UNL     1      -0.915   4.597  -1.423  1.00  0.00           C  
HETATM   47  O9  UNL     1      -0.059   3.483  -3.300  1.00  0.00           O  
HETATM   48  N6  UNL     1       1.256   1.492  -1.765  1.00  0.00           N  
HETATM   49  C34 UNL     1       2.622   1.656  -1.608  1.00  0.00           C  
HETATM   50  O10 UNL     1       3.327   1.757  -2.684  1.00  0.00           O  
HETATM   51  C35 UNL     1       3.436   1.734  -0.371  1.00  0.00           C  
HETATM   52  C36 UNL     1       3.208   3.136   0.233  1.00  0.00           C  
HETATM   53  C37 UNL     1       4.058   3.165   1.514  1.00  0.00           C  
HETATM   54  C38 UNL     1       3.796   4.196  -0.667  1.00  0.00           C  
HETATM   55  N7  UNL     1       4.862   1.585  -0.646  1.00  0.00           N  
HETATM   56  C39 UNL     1       5.578   0.569  -1.231  1.00  0.00           C  
HETATM   57  O11 UNL     1       6.393   0.936  -2.180  1.00  0.00           O  
HETATM   58  H1  UNL     1       7.829   0.905   2.094  1.00  0.00           H  
HETATM   59  H2  UNL     1       7.390   1.259   0.421  1.00  0.00           H  
HETATM   60  H3  UNL     1       6.116   1.143   1.773  1.00  0.00           H  
HETATM   61  H4  UNL     1       7.013  -1.209   2.175  1.00  0.00           H  
HETATM   62  H5  UNL     1       9.090  -0.925   1.229  1.00  0.00           H  
HETATM   63  H6  UNL     1       8.357  -2.250   0.288  1.00  0.00           H  
HETATM   64  H7  UNL     1       8.476  -0.535  -0.388  1.00  0.00           H  
HETATM   65  H8  UNL     1       4.927  -1.218   1.086  1.00  0.00           H  
HETATM   66  H9  UNL     1       5.988  -2.445   0.375  1.00  0.00           H  
HETATM   67  H10 UNL     1       6.503  -1.354  -1.535  1.00  0.00           H  
HETATM   68  H11 UNL     1       4.355  -1.123  -2.664  1.00  0.00           H  
HETATM   69  H12 UNL     1       2.654  -1.548   0.480  1.00  0.00           H  
HETATM   70  H13 UNL     1       2.245  -4.510  -0.279  1.00  0.00           H  
HETATM   71  H14 UNL     1       1.708  -3.694   1.283  1.00  0.00           H  
HETATM   72  H15 UNL     1       4.137  -2.822   2.744  1.00  0.00           H  
HETATM   73  H16 UNL     1       1.446  -1.621  -1.934  1.00  0.00           H  
HETATM   74  H17 UNL     1       0.098  -2.032   1.631  1.00  0.00           H  
HETATM   75  H18 UNL     1      -0.934  -0.927   0.667  1.00  0.00           H  
HETATM   76  H19 UNL     1      -1.590  -3.767   1.455  1.00  0.00           H  
HETATM   77  H20 UNL     1      -4.346  -0.876   0.078  1.00  0.00           H  
HETATM   78  H21 UNL     1      -5.425  -0.940   2.249  1.00  0.00           H  
HETATM   79  H22 UNL     1      -4.307  -2.191   2.807  1.00  0.00           H  
HETATM   80  H23 UNL     1      -7.225  -1.500   0.564  1.00  0.00           H  
HETATM   81  H24 UNL     1      -8.697  -3.204  -0.370  1.00  0.00           H  
HETATM   82  H25 UNL     1      -8.147  -5.552  -0.151  1.00  0.00           H  
HETATM   83  H26 UNL     1      -6.070  -6.233   1.026  1.00  0.00           H  
HETATM   84  H27 UNL     1      -4.583  -4.544   1.964  1.00  0.00           H  
HETATM   85  H28 UNL     1      -2.450  -0.922   2.467  1.00  0.00           H  
HETATM   86  H29 UNL     1      -1.767   2.515   0.785  1.00  0.00           H  
HETATM   87  H30 UNL     1      -3.802   3.482   1.031  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.433   3.407  -0.693  1.00  0.00           H  
HETATM   89  H32 UNL     1      -5.691   2.189   1.869  1.00  0.00           H  
HETATM   90  H33 UNL     1      -7.908   1.198   1.379  1.00  0.00           H  
HETATM   91  H34 UNL     1      -9.611   1.139  -1.161  1.00  0.00           H  
HETATM   92  H35 UNL     1      -6.958   1.048  -2.727  1.00  0.00           H  
HETATM   93  H36 UNL     1      -4.746   2.041  -2.228  1.00  0.00           H  
HETATM   94  H37 UNL     1      -2.450   0.173  -0.874  1.00  0.00           H  
HETATM   95  H38 UNL     1       0.240   2.403  -0.165  1.00  0.00           H  
HETATM   96  H39 UNL     1       1.128   4.168  -1.744  1.00  0.00           H  
HETATM   97  H40 UNL     1      -1.108   4.512  -0.333  1.00  0.00           H  
HETATM   98  H41 UNL     1      -1.839   4.516  -2.041  1.00  0.00           H  
HETATM   99  H42 UNL     1      -0.510   5.650  -1.533  1.00  0.00           H  
HETATM  100  H43 UNL     1       0.601   4.039  -3.807  1.00  0.00           H  
HETATM  101  H44 UNL     1       0.935   0.654  -2.353  1.00  0.00           H  
HETATM  102  H45 UNL     1       3.111   1.043   0.432  1.00  0.00           H  
HETATM  103  H46 UNL     1       2.196   3.303   0.565  1.00  0.00           H  
HETATM  104  H47 UNL     1       3.588   3.871   2.237  1.00  0.00           H  
HETATM  105  H48 UNL     1       5.078   3.497   1.348  1.00  0.00           H  
HETATM  106  H49 UNL     1       3.979   2.171   2.027  1.00  0.00           H  
HETATM  107  H50 UNL     1       4.831   4.491  -0.348  1.00  0.00           H  
HETATM  108  H51 UNL     1       3.210   5.137  -0.558  1.00  0.00           H  
HETATM  109  H52 UNL     1       3.884   3.872  -1.705  1.00  0.00           H  
HETATM  110  H53 UNL     1       5.450   2.437  -0.339  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   61
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6   56   67
CONECT    6    7   68
CONECT    7    8    8    9
CONECT    9   10   14   69
CONECT   10   11   70   71
CONECT   11   12   12   13
CONECT   13   72
CONECT   14   15   73
CONECT   15   16   16   17
CONECT   17   18   74   75
CONECT   18   19   76
CONECT   19   20   20   21
CONECT   21   22   29   77
CONECT   22   23   78   79
CONECT   23   24   24   28
CONECT   24   25   80
CONECT   25   26   26   81
CONECT   26   27   82
CONECT   27   28   28   83
CONECT   28   84
CONECT   29   30   85
CONECT   30   31   31   32
CONECT   32   33   41   86
CONECT   33   34   87   88
CONECT   34   35   35   40
CONECT   35   36   89
CONECT   36   37   37   90
CONECT   37   38   39
CONECT   38   91
CONECT   39   40   40   92
CONECT   40   93
CONECT   41   42   94
CONECT   42   43   43   44
CONECT   44   45   48   95
CONECT   45   46   47   96
CONECT   46   97   98   99
CONECT   47  100
CONECT   48   49  101
CONECT   49   50   50   51
CONECT   51   52   55  102
CONECT   52   53   54  103
CONECT   53  104  105  106
CONECT   54  107  108  109
CONECT   55   56  110
CONECT   56   57   57
END

HMDB0303713
     RDKit          3D
Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl)
110112  0  0  0  0  0  0  0  0999 V2000
    7.0256    0.7115    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -0.7583    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953   -1.1848    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -1.3292    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.8927   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -1.5055   -1.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -2.4894   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -3.6480   -1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.3836   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -3.7253    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -4.1089    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -4.7852    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -3.7788    2.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.0776   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -2.3319   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.9433   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -1.9896    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -2.8373    0.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -2.5259    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -3.3042   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.3349    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -1.8673    1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700   -2.8651    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -2.5144    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794   -3.4825    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726   -4.8095    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -5.1739    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -4.2056    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.4224    1.7137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.9662    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.6245    2.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    1.8225    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    2.7939    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    2.1963   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    1.9523    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841    1.3976    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    1.0690   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8244    0.5060   -0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751    1.3040   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.8601   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.1616   -0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    1.6748   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    1.6433   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    2.3048   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    3.6608   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    4.5971   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    3.4831   -3.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.4923   -1.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.6560   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.7569   -2.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    1.7339   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    3.1361    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    3.1649    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.1965   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    1.5850   -0.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    0.5692   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    0.9359   -2.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    0.9051    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    1.2591    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.1428    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -1.2095    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897   -0.9255    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568   -2.2502    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764   -0.5346   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -1.2178    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -2.4450    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -1.3540   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.1234   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -1.5484    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -4.5105   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -3.6942    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -2.8221    2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.6212   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -2.0316    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -0.9272    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -3.7667    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8756    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -0.9400    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -2.1913    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249   -1.5002    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6973   -3.2040   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1468   -5.5520   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -6.2328    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829   -4.5441    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.9216    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    2.5145    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    3.4822    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    3.4067   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907    2.1889    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080    1.1980    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6109    1.1395   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584    1.0480   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    2.0407   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    0.1734   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    2.4031   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.1679   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    4.5115   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    4.5162   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    5.6501   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    4.0393   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    0.6536   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    1.0426    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    3.3026    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    3.8715    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    3.4966    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    2.1713    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    4.4910   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    5.1371   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    3.8717   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.4370   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[17-Benzyl-3,6,9,12,15,18,21-heptahydroxy-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]acetate	Generator

Chemical Formula

C₃₉H₅₃N₇O₁₁

Average Molecular Weight

795.891

Monoisotopic Molecular Weight

795.380305555

IUPAC Name

2-[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid

Traditional Name

[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-8-isopropyl-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)O

InChI Identifier

InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)45-32(21(3)4)38(56)46-33(22(5)47)39(57)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,57)(H,45,55)(H,46,56)(H,50,51)

InChI Key

UOANVDYNZBBTBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.37	ALOGPS
logP	-0.45	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	281.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	202.47 m³·mol⁻¹	ChemAxon
Polarizability	80.24 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]+	276.93	32859911
AllCCS	[M+H-H2O]+	276.854	32859911
AllCCS	[M+Na]+	276.955	32859911
AllCCS	[M+NH4]+	276.956	32859911
AllCCS	[M-H]-	250.24	32859911
AllCCS	[M+Na-2H]-	254.83	32859911
AllCCS	[M+HCOO]-	259.933	32859911
DeepCCS	[M+H]+	273.648	30932474
DeepCCS	[M-H]-	271.823	30932474
DeepCCS	[M-2H]-	305.827	30932474
DeepCCS	[M+Na]+	279.601	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 - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 10V, Positive-QTOF	splash10-01t9-0000000900-c38fa40f14b0ae501c7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 20V, Positive-QTOF	splash10-0400-0000000900-3363e79181fb100720b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 40V, Positive-QTOF	splash10-0c0r-5931110000-da8b18c6babe3c3aa45d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 10V, Negative-QTOF	splash10-0ufu-0100001900-b588107c0869c60b70fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 20V, Negative-QTOF	splash10-004l-1113113900-8af87dab0ed261c8d95c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 40V, Negative-QTOF	splash10-00c9-9823212000-bafe2b4edf6e387cba5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 10V, Positive-QTOF	splash10-0002-0000000900-da06d0257839141b6566	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 20V, Positive-QTOF	splash10-0udi-0000001900-93e98bd9356544927b17	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 40V, Positive-QTOF	splash10-0006-9300002300-964a6d58f9c16b9fe89e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 10V, Negative-QTOF	splash10-0006-0000000900-0f74cf3729328a36ad90	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 20V, Negative-QTOF	splash10-0f8c-0000002900-6bca0b537f423b12945e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) 40V, Negative-QTOF	splash10-0006-7000019100-8334d25cf1592129c2b5	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

FDB019136

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) (HMDB0303713)

MOL for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

3D MOL for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

3D SDF for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

3D-SDF for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

PDB for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

3D PDB for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

SMILES for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

INCHI for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

Structure for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

3D Structure for HMDB0303713 (Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra