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Showing metabocard for Ceruletide (HMDB0014547)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:39 UTC
HMDB IDHMDB0014547
Secondary Accession Numbers
  • HMDB14547
Metabolite Identification
Common NameCeruletide
DescriptionCeruletide, also known as caerulein, is only found in individuals that have used or taken this drug. It is a specific decapeptide similar in action and composition to the natural gastrointestinal peptide hormone cholecystokinin. It stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle.Ceruletide acts according to its similarity to the natural gastrointestinal peptide hormone cholecystokinin. Cholecystokinin is a peptide hormone of the gastrointestinal system responsible for stimulating the digestion of fat and protein. Cholecystokinin is secreted by the duodenum, the first segment of the small intestine. There it binds to CCK receptors, activating them and causing downstream effects. Specifically, it results in the release of digestive enzymes and bile from the pancreas and gall bladder, respectively. It also acts as a hunger suppresant. Cholecystokinin is secreted by the duodenum when fat- or protein-rich chyme leaves the stomach and enters the duodenum. The hormone acts on the pancreas to stimulate the secretion of the enzymes lipase, amylase, trypsin, and chymotrypsin. Together these pancreatic enzymes catalyze the digestion of fat and protein. Cholecystokinin also stimulates both the contraction of the gall bladder, and the relaxtion of the Sphincter of Oddi (Glisson's Sphinctor), which delivers, (not secretes) bile into the small intestine. Bile salts serve to emulsify fats, thereby increasing the effectiveness with which enzymes can digest them.
Structure
Data?1582753191
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014547 (Ceruletide)


  Mrv0541 04191212122D          

 95 99  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0014547 (Ceruletide)

HMDB0014547
     RDKit          3D
Ceruletide
167171  0  0  0  0  0  0  0  0999 V2000
    7.3733    1.8198   -4.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    0.2022   -5.1026 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077   -1.1351   -4.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -1.1552   -2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043   -2.1755   -1.8430 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6998   -1.8692   -1.6563 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0014547 (Ceruletide)


  Mrv0541 04191212122D          

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    9.3589   -6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014547

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1

> <INCHI_KEY>
YRALAIOMGQZKOW-HYAOXDFASA-N

> <FORMULA>
C58H73N13O21S2

> <MOLECULAR_WEIGHT>
1352.405

> <EXACT_MASS>
1351.448537843

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
129.9584419781205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-5.227808808666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6080661171102597

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0350950403670627

> <JCHEM_POLAR_SURFACE_AREA>
551.3999999999999

> <JCHEM_REFRACTIVITY>
325.7435000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceruletide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014547 (Ceruletide)

HMDB0014547
     RDKit          3D
Ceruletide
167171  0  0  0  0  0  0  0  0999 V2000
    7.3733    1.8198   -4.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    0.2022   -5.1026 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077   -1.1351   -4.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -1.1552   -2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043   -2.1755   -1.8430 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6998   -1.8692   -1.6563 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -2.6946   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -3.8055   -0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -2.2817   -0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0781   -0.8535   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    0.1309   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -0.0141    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.1659    0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    2.1295    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4913    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    4.2349   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914    3.6245   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    2.2500   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    1.4787   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -2.4967    0.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -1.8402    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.0228    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -2.1218    2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -1.1906    2.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -1.1568    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.9884    1.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.2442    2.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4835   -0.8015    2.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -0.1947    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    0.8231    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -0.8004    1.3327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8992   -2.2355    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -2.1229   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -1.9425   -1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -1.7296   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.6900   -3.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -1.4619   -4.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.2408   -4.8021 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5538    1.0905   -4.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    0.6341   -4.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.5061   -6.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.8731   -2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -2.0840   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8563   -0.0142    0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850    1.1876    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2731    1.5452    2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990    1.9541    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7007    3.3514    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5225    4.2790   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3726    4.3459   -1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4726    5.0907    0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7516    2.1257    0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7153    1.1176    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2491   -0.1038    0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1300    1.2086    1.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7226    2.0518    2.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6003    3.5247    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1726    4.1742    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1235    5.2490    1.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8384    3.8068   -0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7531   -0.1494    1.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1196   -0.7406   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8849   -0.0607   -1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014547 (Ceruletide)

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
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HETATM   53  C   UNK     0      28.132 -11.191   0.000  0.00  0.00           C+0
HETATM   54  S   UNK     0      26.828 -10.480   0.000  0.00  0.00           S+0
HETATM   55  C   UNK     0      25.407 -11.191   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.159 -10.480   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      33.462 -11.191   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      34.765 -10.480   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.068 -11.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.490 -10.480   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      38.793 -11.310   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      37.490  -8.940   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      34.765  -8.940   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      32.159  -8.940   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      33.462  -8.230   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0      36.068  -8.230   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      36.068  -6.690   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      34.765  -5.979   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.490  -5.979   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      37.490  -4.439   0.000  0.00  0.00           O+0
HETATM   71  N   UNK     0      38.793  -6.690   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      34.765  -4.439   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      33.462  -3.728   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      33.462  -2.188   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      34.884  -1.477   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      36.187  -2.188   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      36.187  -3.728   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0       6.983 -15.886   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0       7.755 -13.517   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       5.738 -14.980   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.215 -13.515   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       4.273 -15.454   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      34.829 -15.100   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      34.956 -13.565   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0      36.455 -13.211   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      37.254 -14.528   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      38.767 -14.814   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      39.275 -16.268   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      38.270 -17.435   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      36.249 -15.695   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      36.757 -17.149   0.000  0.00  0.00           C+0
HETATM   92  S   UNK     0      26.722 -19.511   0.000  0.00  0.00           S+0
HETATM   93  O   UNK     0      28.074 -20.248   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      27.479 -18.183   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      25.957 -18.183   0.000  0.00  0.00           O+0
CONECT    1   28   78   79                                                  
CONECT    2    3   83                                                       
CONECT    3    2   48    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4   47    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   45    9                                                  
CONECT    9    8   10   42   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18                                                       
CONECT   20   17   92                                                       
CONECT   21   12   22                                                       
CONECT   22   21   40   23                                                  
CONECT   23   22   36   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   35   26                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28    1   27   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   25                                                            
CONECT   36   23   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   22                                                            
CONECT   41   11                                                            
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    5                                                            
CONECT   48    3   49   50                                                  
CONECT   49   48   51                                                       
CONECT   50   48                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   51   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   65   66                                                  
CONECT   64   56                                                            
CONECT   65   63                                                            
CONECT   66   63   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67   72                                                       
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   68   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   72   76                                                       
CONECT   78    1   80                                                       
CONECT   79    1   81                                                       
CONECT   80   78   81   82                                                  
CONECT   81   79   80                                                       
CONECT   82   80                                                            
CONECT   83    2   84   90                                                  
CONECT   84   85   83                                                       
CONECT   85   84   86                                                       
CONECT   86   85   90   87                                                  
CONECT   87   88   86                                                       
CONECT   88   87   89                                                       
CONECT   89   88   91                                                       
CONECT   90   83   86   91                                                  
CONECT   91   89   90                                                       
CONECT   92   20   93   94   95                                             
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   92                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  198    0
END
Download

3D PDB for HMDB0014547 (Ceruletide)

COMPND    HMDB0014547
HETATM    1  C1  UNL     1       7.373   1.820  -4.329  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.783   0.202  -5.103  1.00  0.00           S  
HETATM    3  C2  UNL     1       7.008  -1.135  -4.146  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.670  -1.155  -2.777  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.104  -2.176  -1.843  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.700  -1.869  -1.656  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.725  -2.695  -1.038  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.098  -3.805  -0.574  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.337  -2.282  -0.933  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.078  -0.853  -1.398  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.792   0.131  -0.598  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.508  -0.014   0.582  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.978   1.166   0.965  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.620   2.130   0.106  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.842   3.491   0.040  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.339   4.235  -0.983  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.591   3.625  -1.976  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.368   2.250  -1.909  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.869   1.479  -0.885  1.00  0.00           C  
HETATM   20  N3  UNL     1       2.835  -2.497   0.420  1.00  0.00           N  
HETATM   21  C16 UNL     1       1.704  -1.840   0.938  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.065  -1.023   0.286  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.264  -2.122   2.347  1.00  0.00           C  
HETATM   24  N4  UNL     1       0.149  -1.191   2.677  1.00  0.00           N  
HETATM   25  C18 UNL     1      -1.049  -1.157   1.963  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.159  -1.988   1.023  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.142  -0.244   2.247  1.00  0.00           C  
HETATM   28  N5  UNL     1      -3.484  -0.802   2.159  1.00  0.00           N  
HETATM   29  C20 UNL     1      -4.540  -0.195   1.367  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.248   0.823   0.764  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.888  -0.800   1.333  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.899  -2.236   0.776  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.401  -2.123  -0.617  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.233  -1.942  -1.705  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.702  -1.730  -2.982  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.357  -1.690  -3.213  1.00  0.00           C  
HETATM   37  O5  UNL     1      -3.800  -1.462  -4.499  1.00  0.00           O  
HETATM   38  S2  UNL     1      -3.469   0.241  -4.802  1.00  0.00           S  
HETATM   39  O6  UNL     1      -4.554   1.090  -4.237  1.00  0.00           O  
HETATM   40  O7  UNL     1      -2.201   0.634  -4.124  1.00  0.00           O  
HETATM   41  O8  UNL     1      -3.291   0.506  -6.426  1.00  0.00           O  
HETATM   42  C27 UNL     1      -3.498  -1.873  -2.129  1.00  0.00           C  
HETATM   43  C28 UNL     1      -4.046  -2.084  -0.876  1.00  0.00           C  
HETATM   44  N6  UNL     1      -6.856  -0.014   0.640  1.00  0.00           N  
HETATM   45  C29 UNL     1      -7.485   1.188   1.190  1.00  0.00           C  
HETATM   46  O9  UNL     1      -7.273   1.545   2.351  1.00  0.00           O  
HETATM   47  C30 UNL     1      -8.399   1.954   0.303  1.00  0.00           C  
HETATM   48  C31 UNL     1      -7.701   3.351   0.242  1.00  0.00           C  
HETATM   49  C32 UNL     1      -8.523   4.279  -0.531  1.00  0.00           C  
HETATM   50  O10 UNL     1      -8.373   4.346  -1.780  1.00  0.00           O  
HETATM   51  O11 UNL     1      -9.473   5.091   0.101  1.00  0.00           O  
HETATM   52  N7  UNL     1      -9.752   2.126   0.633  1.00  0.00           N  
HETATM   53  C33 UNL     1     -10.715   1.118   0.847  1.00  0.00           C  
HETATM   54  O12 UNL     1     -10.249  -0.104   0.762  1.00  0.00           O  
HETATM   55  C34 UNL     1     -12.130   1.209   1.119  1.00  0.00           C  
HETATM   56  C35 UNL     1     -12.723   2.052   2.137  1.00  0.00           C  
HETATM   57  C36 UNL     1     -12.600   3.525   2.119  1.00  0.00           C  
HETATM   58  C37 UNL     1     -13.173   4.174   0.903  1.00  0.00           C  
HETATM   59  N8  UNL     1     -14.124   5.249   1.001  1.00  0.00           N  
HETATM   60  O13 UNL     1     -12.838   3.807  -0.213  1.00  0.00           O  
HETATM   61  N9  UNL     1     -12.753  -0.149   1.102  1.00  0.00           N  
HETATM   62  C38 UNL     1     -13.120  -0.741  -0.087  1.00  0.00           C  
HETATM   63  O14 UNL     1     -12.885  -0.061  -1.184  1.00  0.00           O  
HETATM   64  C39 UNL     1     -13.755  -2.029  -0.307  1.00  0.00           C  
HETATM   65  C40 UNL     1     -12.948  -3.243   0.141  1.00  0.00           C  
HETATM   66  C41 UNL     1     -13.838  -4.356  -0.464  1.00  0.00           C  
HETATM   67  C42 UNL     1     -14.131  -3.757  -1.800  1.00  0.00           C  
HETATM   68  O15 UNL     1     -14.480  -4.336  -2.863  1.00  0.00           O  
HETATM   69  N10 UNL     1     -13.946  -2.323  -1.712  1.00  0.00           N  
HETATM   70  C43 UNL     1      -2.010   0.613   3.477  1.00  0.00           C  
HETATM   71  C44 UNL     1      -2.222  -0.123   4.774  1.00  0.00           C  
HETATM   72  O16 UNL     1      -0.749   1.188   3.521  1.00  0.00           O  
HETATM   73  C45 UNL     1       7.793  -1.949  -0.495  1.00  0.00           C  
HETATM   74  O17 UNL     1       7.174  -1.671   0.537  1.00  0.00           O  
HETATM   75  N11 UNL     1       9.195  -2.070  -0.444  1.00  0.00           N  
HETATM   76  C46 UNL     1       9.900  -1.858   0.843  1.00  0.00           C  
HETATM   77  C47 UNL     1      10.910  -2.970   1.020  1.00  0.00           C  
HETATM   78  C48 UNL     1      10.188  -4.258   1.022  1.00  0.00           C  
HETATM   79  O18 UNL     1       9.865  -4.809  -0.030  1.00  0.00           O  
HETATM   80  O19 UNL     1       9.897  -4.806   2.232  1.00  0.00           O  
HETATM   81  C49 UNL     1      10.526  -0.497   0.728  1.00  0.00           C  
HETATM   82  O20 UNL     1      10.146   0.153  -0.256  1.00  0.00           O  
HETATM   83  N12 UNL     1      11.468  -0.031   1.685  1.00  0.00           N  
HETATM   84  C50 UNL     1      12.347   0.430   2.556  1.00  0.00           C  
HETATM   85  C51 UNL     1      13.786   0.072   2.288  1.00  0.00           C  
HETATM   86  C52 UNL     1      14.062   0.588   0.888  1.00  0.00           C  
HETATM   87  C53 UNL     1      13.832  -0.246  -0.188  1.00  0.00           C  
HETATM   88  C54 UNL     1      14.020   0.199  -1.452  1.00  0.00           C  
HETATM   89  C55 UNL     1      14.452   1.502  -1.726  1.00  0.00           C  
HETATM   90  C56 UNL     1      14.681   2.329  -0.640  1.00  0.00           C  
HETATM   91  C57 UNL     1      14.478   1.856   0.662  1.00  0.00           C  
HETATM   92  C58 UNL     1      12.329   1.974   2.656  1.00  0.00           C  
HETATM   93  N13 UNL     1      13.026   2.664   3.648  1.00  0.00           N  
HETATM   94  O21 UNL     1      11.640   2.561   1.790  1.00  0.00           O  
HETATM   95  H1  UNL     1       6.816   2.428  -5.075  1.00  0.00           H  
HETATM   96  H2  UNL     1       8.284   2.224  -3.931  1.00  0.00           H  
HETATM   97  H3  UNL     1       6.681   1.645  -3.473  1.00  0.00           H  
HETATM   98  H4  UNL     1       7.213  -2.071  -4.716  1.00  0.00           H  
HETATM   99  H5  UNL     1       5.905  -0.972  -4.000  1.00  0.00           H  
HETATM  100  H6  UNL     1       8.755  -1.399  -2.956  1.00  0.00           H  
HETATM  101  H7  UNL     1       7.627  -0.131  -2.346  1.00  0.00           H  
HETATM  102  H8  UNL     1       7.242  -3.211  -2.077  1.00  0.00           H  
HETATM  103  H9  UNL     1       5.403  -0.915  -2.029  1.00  0.00           H  
HETATM  104  H10 UNL     1       2.634  -2.861  -1.600  1.00  0.00           H  
HETATM  105  H11 UNL     1       3.556  -0.845  -2.440  1.00  0.00           H  
HETATM  106  H12 UNL     1       2.034  -0.658  -1.585  1.00  0.00           H  
HETATM  107  H13 UNL     1       4.650  -0.945   1.107  1.00  0.00           H  
HETATM  108  H14 UNL     1       5.553   1.362   1.820  1.00  0.00           H  
HETATM  109  H15 UNL     1       5.423   3.991   0.802  1.00  0.00           H  
HETATM  110  H16 UNL     1       4.504   5.285  -1.014  1.00  0.00           H  
HETATM  111  H17 UNL     1       3.150   4.145  -2.796  1.00  0.00           H  
HETATM  112  H18 UNL     1       2.776   1.798  -2.688  1.00  0.00           H  
HETATM  113  H19 UNL     1       3.363  -3.172   1.010  1.00  0.00           H  
HETATM  114  H20 UNL     1       2.098  -2.022   3.062  1.00  0.00           H  
HETATM  115  H21 UNL     1       0.855  -3.132   2.462  1.00  0.00           H  
HETATM  116  H22 UNL     1       0.338  -0.605   3.478  1.00  0.00           H  
HETATM  117  H23 UNL     1      -2.117   0.526   1.398  1.00  0.00           H  
HETATM  118  H24 UNL     1      -3.775  -1.679   2.667  1.00  0.00           H  
HETATM  119  H25 UNL     1      -6.277  -0.875   2.398  1.00  0.00           H  
HETATM  120  H26 UNL     1      -6.908  -2.642   0.864  1.00  0.00           H  
HETATM  121  H27 UNL     1      -5.193  -2.814   1.390  1.00  0.00           H  
HETATM  122  H28 UNL     1      -7.304  -2.014  -1.558  1.00  0.00           H  
HETATM  123  H29 UNL     1      -6.341  -1.587  -3.847  1.00  0.00           H  
HETATM  124  H30 UNL     1      -2.550   0.028  -6.834  1.00  0.00           H  
HETATM  125  H31 UNL     1      -2.433  -1.848  -2.304  1.00  0.00           H  
HETATM  126  H32 UNL     1      -3.415  -2.266  -0.018  1.00  0.00           H  
HETATM  127  H33 UNL     1      -7.166  -0.216  -0.320  1.00  0.00           H  
HETATM  128  H34 UNL     1      -8.353   1.511  -0.729  1.00  0.00           H  
HETATM  129  H35 UNL     1      -6.742   3.185  -0.296  1.00  0.00           H  
HETATM  130  H36 UNL     1      -7.452   3.681   1.278  1.00  0.00           H  
HETATM  131  H37 UNL     1      -9.677   6.002  -0.350  1.00  0.00           H  
HETATM  132  H38 UNL     1     -10.116   3.117   0.727  1.00  0.00           H  
HETATM  133  H39 UNL     1     -12.561   1.624   0.104  1.00  0.00           H  
HETATM  134  H40 UNL     1     -12.271   1.732   3.161  1.00  0.00           H  
HETATM  135  H41 UNL     1     -13.824   1.746   2.309  1.00  0.00           H  
HETATM  136  H42 UNL     1     -13.275   3.934   2.963  1.00  0.00           H  
HETATM  137  H43 UNL     1     -11.600   3.902   2.288  1.00  0.00           H  
HETATM  138  H44 UNL     1     -14.045   6.021   0.343  1.00  0.00           H  
HETATM  139  H45 UNL     1     -14.890   5.264   1.688  1.00  0.00           H  
HETATM  140  H46 UNL     1     -12.882  -0.576   2.027  1.00  0.00           H  
HETATM  141  H47 UNL     1     -14.734  -2.122   0.237  1.00  0.00           H  
HETATM  142  H48 UNL     1     -11.969  -3.319  -0.376  1.00  0.00           H  
HETATM  143  H49 UNL     1     -12.924  -3.320   1.237  1.00  0.00           H  
HETATM  144  H50 UNL     1     -13.299  -5.301  -0.513  1.00  0.00           H  
HETATM  145  H51 UNL     1     -14.813  -4.413   0.056  1.00  0.00           H  
HETATM  146  H52 UNL     1     -13.934  -1.647  -2.493  1.00  0.00           H  
HETATM  147  H53 UNL     1      -2.724   1.458   3.371  1.00  0.00           H  
HETATM  148  H54 UNL     1      -2.403   0.694   5.539  1.00  0.00           H  
HETATM  149  H55 UNL     1      -1.315  -0.645   5.150  1.00  0.00           H  
HETATM  150  H56 UNL     1      -3.056  -0.813   4.796  1.00  0.00           H  
HETATM  151  H57 UNL     1      -0.769   2.098   3.897  1.00  0.00           H  
HETATM  152  H58 UNL     1       9.727  -2.328  -1.306  1.00  0.00           H  
HETATM  153  H59 UNL     1       9.156  -1.893   1.627  1.00  0.00           H  
HETATM  154  H60 UNL     1      11.669  -2.912   0.187  1.00  0.00           H  
HETATM  155  H61 UNL     1      11.428  -2.791   1.988  1.00  0.00           H  
HETATM  156  H62 UNL     1      10.456  -4.725   3.036  1.00  0.00           H  
HETATM  157  H63 UNL     1      11.756   1.008   0.828  1.00  0.00           H  
HETATM  158  H64 UNL     1      12.094   0.230   3.671  1.00  0.00           H  
HETATM  159  H65 UNL     1      14.465   0.576   2.971  1.00  0.00           H  
HETATM  160  H66 UNL     1      13.951  -1.025   2.254  1.00  0.00           H  
HETATM  161  H67 UNL     1      13.505  -1.240   0.018  1.00  0.00           H  
HETATM  162  H68 UNL     1      13.844  -0.458  -2.316  1.00  0.00           H  
HETATM  163  H69 UNL     1      14.594   1.852  -2.743  1.00  0.00           H  
HETATM  164  H70 UNL     1      15.010   3.349  -0.824  1.00  0.00           H  
HETATM  165  H71 UNL     1      14.703   2.589   1.441  1.00  0.00           H  
HETATM  166  H72 UNL     1      12.849   2.406   4.641  1.00  0.00           H  
HETATM  167  H73 UNL     1      13.704   3.413   3.402  1.00  0.00           H  
CONECT    1    2   95   96   97
CONECT    2    3
CONECT    3    4   98   99
CONECT    4    5  100  101
CONECT    5    6   73  102
CONECT    6    7  103
CONECT    7    8    8    9
CONECT    9   10   20  104
CONECT   10   11  105  106
CONECT   11   12   12   19
CONECT   12   13  107
CONECT   13   14  108
CONECT   14   15   15   19
CONECT   15   16  109
CONECT   16   17   17  110
CONECT   17   18  111
CONECT   18   19   19  112
CONECT   20   21  113
CONECT   21   22   22   23
CONECT   23   24  114  115
CONECT   24   25  116
CONECT   25   26   26   27
CONECT   27   28   70  117
CONECT   28   29  118
CONECT   29   30   30   31
CONECT   31   32   44  119
CONECT   32   33  120  121
CONECT   33   34   34   43
CONECT   34   35  122
CONECT   35   36   36  123
CONECT   36   37   42
CONECT   37   38
CONECT   38   39   39   40   40
CONECT   38   41
CONECT   41  124
CONECT   42   43   43  125
CONECT   43  126
CONECT   44   45  127
CONECT   45   46   46   47
CONECT   47   48   52  128
CONECT   48   49  129  130
CONECT   49   50   50   51
CONECT   51  131
CONECT   52   53  132
CONECT   53   54   54   55
CONECT   55   56   61  133
CONECT   56   57  134  135
CONECT   57   58  136  137
CONECT   58   59   60   60
CONECT   59  138  139
CONECT   61   62  140
CONECT   62   63   63   64
CONECT   64   65   69  141
CONECT   65   66  142  143
CONECT   66   67  144  145
CONECT   67   68   68   69
CONECT   69  146
CONECT   70   71   72  147
CONECT   71  148  149  150
CONECT   72  151
CONECT   73   74   74   75
CONECT   75   76  152
CONECT   76   77   81  153
CONECT   77   78  154  155
CONECT   78   79   79   80
CONECT   80  156
CONECT   81   82   82   83
CONECT   83   84  157
CONECT   84   85   92  158
CONECT   85   86  159  160
CONECT   86   87   87   91
CONECT   87   88  161
CONECT   88   89   89  162
CONECT   89   90  163
CONECT   90   91   91  164
CONECT   91  165
CONECT   92   93   94   94
CONECT   93  166  167
END
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SMILES for HMDB0014547 (Ceruletide)

[H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
Download

INCHI for HMDB0014547 (Ceruletide)

InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CaeruleinChEBI
CeruleinChEBI
CeruletidaChEBI
CeruletidumChEBI
CeruletidHMDB
TakusHMDB
Chemical FormulaC58H73N13O21S2
Average Molecular Weight1352.405
Monoisotopic Molecular Weight1351.448537843
IUPAC Name(3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid
Traditional Nameceruletide
CAS Registry Number17650-98-5
SMILES
[H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
InChI Identifier
InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1
InChI KeyYRALAIOMGQZKOW-HYAOXDFASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Phenylalanine or derivatives
  • Glutamine or derivatives
  • Aspartic acid or derivatives
  • Methionine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • Triptan
  • Phenylsulfate
  • Arylsulfate
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • N-substituted-alpha-amino acid
  • Indole or derivatives
  • Indole
  • Phenoxy compound
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidone
  • 2-pyrrolidone
  • Substituted pyrrole
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Pyrrole
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Pyrrolidine
  • Primary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Dialkylthioether
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.012 g/LNot Available
LogP-0.9Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP-0.19ALOGPS
logP-5.2ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)-2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area551.4 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity325.74 m³·mol⁻¹ChemAxon
Polarizability129.96 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-2H]-381.930932474
DeepCCS[M+Na]+355.67530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.04 minutes32390414
Predicted by Siyang on May 30, 202218.3968 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.26 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid282.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3823.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid144.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid242.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid451.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid676.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1117.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1399.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid817.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2102.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid475.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid469.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate254.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA558.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water112.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 10V, Positive-QTOFsplash10-02ai-1229101200-f236abd5d600dc274dff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 20V, Positive-QTOFsplash10-0in9-4596214001-86c3444750a04d4b44572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 40V, Positive-QTOFsplash10-03gi-9553211000-675164f70438039ea3f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 10V, Negative-QTOFsplash10-0541-3049001000-188268018c0d371302492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 20V, Negative-QTOFsplash10-000t-9177001001-8549ab2b2a723df0586e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 40V, Negative-QTOFsplash10-0005-9311001102-db91298f6a5f52343f0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 10V, Positive-QTOFsplash10-0ul9-0519012001-0a24572c1b25506ede442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 20V, Positive-QTOFsplash10-001i-0369021100-318f6a06faeb0c3d238b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 40V, Positive-QTOFsplash10-01qc-5953001001-9ebb539eef3a1656b9c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 10V, Negative-QTOFsplash10-0udi-0039002000-0df329c5b537eb032b192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 20V, Negative-QTOFsplash10-01pd-2294000000-f34d67fd7c08e23c14292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceruletide 40V, Negative-QTOFsplash10-00kg-9342000276-d43876d739c08f99e43a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00403 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00403 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00403
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10481982
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCeruletide
METLIN IDNot Available
PubChem Compound16129675
PDB IDNot Available
ChEBI ID59219
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 ReferencesNot Available

Enzymes

Enzyme Details
1. Cholecystokinin receptor type A
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for cholecystokinin. Mediates pancreatic growth and enzyme secretion, smooth muscle contraction of the gall bladder and stomach. Has a 1000-fold higher affinity for CCK rather than for gastrin. It modulates feeding and dopamine-induced behavior in the central and peripheral nervous system. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:
CCKAR
Uniprot ID:
P32238
Molecular weight:
47840.6
References
  1. Ishikawa Y, Shimatsu A, Murakami Y, Imura H: Barrel rotation in rats induced by SMS 201-995: suppression by ceruletide. Pharmacol Biochem Behav. 1990 Nov;37(3):523-6. [PubMed:2087492 ]
  2. Katsuura G, Ibii N, Matsushita A: Activation of CCK-A receptors induces elevation of plasma corticosterone in rats. Peptides. 1992 Jan-Feb;13(1):203-5. [PubMed:1620654 ]
  3. Maurice T, Hiramatsu M, Kameyama T, Hasegawa T, Nabeshima T: Cholecystokinin-related peptides, after systemic or central administration, prevent carbon monoxide-induced amnesia in mice. J Pharmacol Exp Ther. 1994 May;269(2):665-73. [PubMed:8182534 ]
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