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Showing metabocard for Trypsinogen (HMDB0259306)

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enzymes (10) Show 10 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:49:44 UTC
Update Date2022-11-24 00:09:12 UTC
HMDB IDHMDB0259306
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrypsinogen
Description6-amino-2-[(2-{[2-({2-[(2-{[2-({[1-(2-aminopropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]hexanoic 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 6-amino-2-[(2-{[2-({2-[(2-{[2-({[1-(2-aminopropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]hexanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trypsinogen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trypsinogen is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259306 (Trypsinogen)


  Mrv1652309112123502D          

 65 66  0  0  0  0            999 V2000
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    3.3632    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 65  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259306 (Trypsinogen)

HMDB0259306
     RDKit          3D
TRYPSINOGEN
120121  0  0  0  0  0  0  0  0999 V2000
  -13.1940    1.3220   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7975    1.7608   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8237    1.9339   -2.8483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7853    0.7121   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5251   -0.1115   -1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1874    0.7109    0.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5581    1.6669    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8197    1.1929    2.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5670    0.5510    1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594   -0.1347    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0603   -0.4553   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8573   -1.0283    0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4672   -4.0995    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2382   -6.1869    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5379   -5.8771   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118   -4.7129   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -0.2598   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    0.7290    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9964   -2.2377   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3437   -0.9519   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009   -1.0297    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -1.9432    0.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714   -2.2058   -2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028   -1.0868   -2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -3.1682   -3.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9340    1.7021   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3300    1.1052   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2905    2.7071    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6143    1.6490    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3842    0.3823    3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6289    2.0499    3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0849   -0.1686    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8865    1.3518    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5913   -1.1394    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075   -1.1695    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4948   -2.3834    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -2.7965   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173   -3.4055    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7212   -5.5172    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7910   -7.1056    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0523   -3.2864    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5514   -3.8992   -3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65120  1  0
M  END
Download

3D SDF for HMDB0259306 (Trypsinogen)


  Mrv1652309112123502D          

 65 66  0  0  0  0            999 V2000
   -0.1433    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    0.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -2.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7204   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -3.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3903   -2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -3.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -4.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -2.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7343   -2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574   -2.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582   -3.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586   -0.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0825   -1.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6817   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808    0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047   -0.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5804   -2.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796   -1.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9286   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3516   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0257   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7746   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4487   -0.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0035   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3294   -2.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7524   -2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 50 52  1  0  0  0  0
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 55 56  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 56 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
  2 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259306

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H55N9O17/c1-19(41)38(63)48-13-7-11-27(48)37(62)47-22(14-20-8-3-2-4-9-20)32(57)43-24(16-29(51)52)34(59)45-26(18-31(55)56)36(61)46-25(17-30(53)54)35(60)44-23(15-28(49)50)33(58)42-21(39(64)65)10-5-6-12-40/h2-4,8-9,19,21-27H,5-7,10-18,40-41H2,1H3,(H,42,58)(H,43,57)(H,44,60)(H,45,59)(H,46,61)(H,47,62)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,64,65)

> <INCHI_KEY>
NDIORHLFYZGYPG-UHFFFAOYSA-N

> <FORMULA>
C39H55N9O17

> <MOLECULAR_WEIGHT>
921.915

> <EXACT_MASS>
921.371591347

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.08996969482753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-carboxypropanamido}-3-carboxypropanamido)-3-carboxypropanamido]hexanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-10.056422035918864

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0942792794655536

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674252317662026

> <JCHEM_PKA_STRONGEST_BASIC>
10.202432323042961

> <JCHEM_POLAR_SURFACE_AREA>
433.44999999999993

> <JCHEM_REFRACTIVITY>
215.34100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-carboxypropanamido}-3-carboxypropanamido)-3-carboxypropanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259306 (Trypsinogen)

HMDB0259306
     RDKit          3D
TRYPSINOGEN
120121  0  0  0  0  0  0  0  0999 V2000
  -13.1940    1.3220   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7975    1.7608   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8237    1.9339   -2.8483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7853    0.7121   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5251   -0.1115   -1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1874    0.7109    0.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5581    1.6669    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8197    1.1929    2.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5670    0.5510    1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594   -0.1347    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0603   -0.4553   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733   -0.2698   -1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573   -1.0283    0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -1.3955   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0259306 (Trypsinogen)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.267   0.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.148   1.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.381   0.293   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.199  -1.236   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.797   0.900   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.138   2.402   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.671   2.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.278   1.126   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.119   0.112   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.259  -1.422   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.657  -2.068   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.141  -3.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.883  -4.732   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.485  -4.086   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.226  -4.974   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.172  -4.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.312  -2.794   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.053  -1.906   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.345  -2.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.539  -4.489   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.679  -6.023   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       6.797  -3.601   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.195  -4.247   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.335  -5.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.733  -6.427   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.991  -5.539   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.873  -7.960   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.454  -3.359   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.314  -1.826   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      10.852  -4.005   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.110  -3.117   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.970  -1.584   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.228  -0.696   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.089   0.838   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.626  -1.341   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.508  -3.763   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.648  -5.297   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      14.766  -2.875   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      16.164  -3.521   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.304  -5.054   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.702  -5.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.960  -4.812   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.842  -7.234   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.423  -2.633   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.283  -1.099   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      18.821  -3.279   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      20.079  -2.391   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.939  -0.857   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.197   0.031   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.058   1.564   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      22.595  -0.615   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.477  -3.036   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.617  -4.570   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      22.735  -2.149   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      24.133  -2.794   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.392  -1.906   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.790  -2.552   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.048  -1.664   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.446  -2.310   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      30.704  -1.422   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      24.273  -4.328   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      23.015  -5.216   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      25.671  -4.974   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0       1.330   2.745   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   65                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   56   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65    2                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END
Download

3D PDB for HMDB0259306 (Trypsinogen)

COMPND    HMDB0259306
HETATM    1  C1  UNL     1     -13.194   1.322  -0.957  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.798   1.761  -1.377  1.00  0.00           C  
HETATM    3  N1  UNL     1     -11.824   1.934  -2.848  1.00  0.00           N  
HETATM    4  C3  UNL     1     -10.785   0.712  -1.029  1.00  0.00           C  
HETATM    5  O1  UNL     1     -10.525  -0.111  -1.906  1.00  0.00           O  
HETATM    6  N2  UNL     1     -10.187   0.711   0.234  1.00  0.00           N  
HETATM    7  C4  UNL     1     -10.558   1.667   1.281  1.00  0.00           C  
HETATM    8  C5  UNL     1      -9.820   1.193   2.533  1.00  0.00           C  
HETATM    9  C6  UNL     1      -8.567   0.551   1.963  1.00  0.00           C  
HETATM   10  C7  UNL     1      -9.159  -0.135   0.740  1.00  0.00           C  
HETATM   11  C8  UNL     1      -8.060  -0.455  -0.172  1.00  0.00           C  
HETATM   12  O2  UNL     1      -8.073  -0.270  -1.408  1.00  0.00           O  
HETATM   13  N3  UNL     1      -6.857  -1.028   0.342  1.00  0.00           N  
HETATM   14  C9  UNL     1      -5.758  -1.395  -0.482  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.999  -2.592   0.012  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.777  -3.835   0.111  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.467  -4.099   1.300  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.178  -5.271   1.364  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.238  -6.187   0.313  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.538  -5.877  -0.842  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.812  -4.713  -0.950  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.757  -0.260  -0.576  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.954   0.729   0.131  1.00  0.00           O  
HETATM   24  N4  UNL     1      -3.665  -0.352  -1.445  1.00  0.00           N  
HETATM   25  C18 UNL     1      -2.630   0.549  -1.736  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.003   1.875  -2.318  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.858   2.736  -1.525  1.00  0.00           C  
HETATM   28  O4  UNL     1      -5.053   2.953  -1.884  1.00  0.00           O  
HETATM   29  O5  UNL     1      -3.457   3.376  -0.351  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.736   0.711  -0.543  1.00  0.00           C  
HETATM   31  O6  UNL     1      -1.957   0.064   0.514  1.00  0.00           O  
HETATM   32  N5  UNL     1      -0.625   1.583  -0.572  1.00  0.00           N  
HETATM   33  C22 UNL     1       0.275   1.768   0.552  1.00  0.00           C  
HETATM   34  C23 UNL     1       0.054   3.220   0.988  1.00  0.00           C  
HETATM   35  C24 UNL     1       0.385   4.172  -0.086  1.00  0.00           C  
HETATM   36  O7  UNL     1       0.908   3.884  -1.184  1.00  0.00           O  
HETATM   37  O8  UNL     1       0.098   5.525   0.113  1.00  0.00           O  
HETATM   38  C25 UNL     1       1.681   1.627   0.170  1.00  0.00           C  
HETATM   39  O9  UNL     1       1.903   1.470  -1.084  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.758   1.653   1.081  1.00  0.00           N  
HETATM   41  C26 UNL     1       4.102   1.492   0.489  1.00  0.00           C  
HETATM   42  C27 UNL     1       4.618   2.922   0.319  1.00  0.00           C  
HETATM   43  C28 UNL     1       5.952   2.963  -0.339  1.00  0.00           C  
HETATM   44  O10 UNL     1       6.828   3.808  -0.019  1.00  0.00           O  
HETATM   45  O11 UNL     1       6.282   2.056  -1.343  1.00  0.00           O  
HETATM   46  C29 UNL     1       4.920   0.783   1.522  1.00  0.00           C  
HETATM   47  O12 UNL     1       4.391   0.522   2.578  1.00  0.00           O  
HETATM   48  N7  UNL     1       6.307   0.441   1.212  1.00  0.00           N  
HETATM   49  C30 UNL     1       7.518   0.143   0.943  1.00  0.00           C  
HETATM   50  C31 UNL     1       8.526   0.031   2.158  1.00  0.00           C  
HETATM   51  C32 UNL     1       8.578   1.355   2.827  1.00  0.00           C  
HETATM   52  O13 UNL     1       7.824   2.265   2.461  1.00  0.00           O  
HETATM   53  O14 UNL     1       9.487   1.546   3.856  1.00  0.00           O  
HETATM   54  C33 UNL     1       7.817  -1.073   0.147  1.00  0.00           C  
HETATM   55  O15 UNL     1       6.900  -1.855  -0.132  1.00  0.00           O  
HETATM   56  N8  UNL     1       9.176  -1.308  -0.290  1.00  0.00           N  
HETATM   57  C34 UNL     1       9.471  -2.473  -1.055  1.00  0.00           C  
HETATM   58  C35 UNL     1      10.827  -3.001  -0.963  1.00  0.00           C  
HETATM   59  C36 UNL     1      11.996  -2.238  -1.410  1.00  0.00           C  
HETATM   60  C37 UNL     1      12.344  -0.952  -0.770  1.00  0.00           C  
HETATM   61  C38 UNL     1      12.601  -1.030   0.722  1.00  0.00           C  
HETATM   62  N9  UNL     1      13.733  -1.943   0.949  1.00  0.00           N  
HETATM   63  C39 UNL     1       9.071  -2.206  -2.507  1.00  0.00           C  
HETATM   64  O16 UNL     1       8.603  -1.087  -2.826  1.00  0.00           O  
HETATM   65  O17 UNL     1       9.206  -3.168  -3.480  1.00  0.00           O  
HETATM   66  H1  UNL     1     -13.934   1.702  -1.719  1.00  0.00           H  
HETATM   67  H2  UNL     1     -13.295   0.210  -1.037  1.00  0.00           H  
HETATM   68  H3  UNL     1     -13.442   1.625   0.067  1.00  0.00           H  
HETATM   69  H4  UNL     1     -11.552   2.733  -0.956  1.00  0.00           H  
HETATM   70  H5  UNL     1     -12.379   2.834  -2.976  1.00  0.00           H  
HETATM   71  H6  UNL     1     -12.330   1.105  -3.222  1.00  0.00           H  
HETATM   72  H7  UNL     1     -10.291   2.707   1.025  1.00  0.00           H  
HETATM   73  H8  UNL     1     -11.614   1.649   1.540  1.00  0.00           H  
HETATM   74  H9  UNL     1     -10.384   0.382   3.041  1.00  0.00           H  
HETATM   75  H10 UNL     1      -9.629   2.050   3.168  1.00  0.00           H  
HETATM   76  H11 UNL     1      -8.085  -0.169   2.638  1.00  0.00           H  
HETATM   77  H12 UNL     1      -7.887   1.352   1.656  1.00  0.00           H  
HETATM   78  H13 UNL     1      -9.591  -1.139   1.048  1.00  0.00           H  
HETATM   79  H14 UNL     1      -6.807  -1.170   1.379  1.00  0.00           H  
HETATM   80  H15 UNL     1      -6.151  -1.537  -1.524  1.00  0.00           H  
HETATM   81  H16 UNL     1      -4.495  -2.383   0.993  1.00  0.00           H  
HETATM   82  H17 UNL     1      -4.175  -2.797  -0.723  1.00  0.00           H  
HETATM   83  H18 UNL     1      -6.417  -3.405   2.120  1.00  0.00           H  
HETATM   84  H19 UNL     1      -7.721  -5.517   2.254  1.00  0.00           H  
HETATM   85  H20 UNL     1      -7.791  -7.106   0.365  1.00  0.00           H  
HETATM   86  H21 UNL     1      -6.597  -6.611  -1.662  1.00  0.00           H  
HETATM   87  H22 UNL     1      -5.294  -4.537  -1.873  1.00  0.00           H  
HETATM   88  H23 UNL     1      -3.613  -1.295  -1.987  1.00  0.00           H  
HETATM   89  H24 UNL     1      -1.928   0.096  -2.528  1.00  0.00           H  
HETATM   90  H25 UNL     1      -2.058   2.418  -2.588  1.00  0.00           H  
HETATM   91  H26 UNL     1      -3.504   1.704  -3.308  1.00  0.00           H  
HETATM   92  H27 UNL     1      -3.824   4.227  -0.008  1.00  0.00           H  
HETATM   93  H28 UNL     1      -0.463   2.108  -1.447  1.00  0.00           H  
HETATM   94  H29 UNL     1      -0.029   1.140   1.417  1.00  0.00           H  
HETATM   95  H30 UNL     1      -1.034   3.390   1.214  1.00  0.00           H  
HETATM   96  H31 UNL     1       0.605   3.438   1.919  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.348   6.003   0.951  1.00  0.00           H  
HETATM   98  H33 UNL     1       2.651   1.768   2.104  1.00  0.00           H  
HETATM   99  H34 UNL     1       4.004   1.021  -0.466  1.00  0.00           H  
HETATM  100  H35 UNL     1       3.913   3.522  -0.266  1.00  0.00           H  
HETATM  101  H36 UNL     1       4.658   3.331   1.351  1.00  0.00           H  
HETATM  102  H37 UNL     1       7.164   2.075  -1.786  1.00  0.00           H  
HETATM  103  H38 UNL     1       6.353  -0.150   2.426  1.00  0.00           H  
HETATM  104  H39 UNL     1       8.073   1.000   0.358  1.00  0.00           H  
HETATM  105  H40 UNL     1       9.492  -0.312   1.875  1.00  0.00           H  
HETATM  106  H41 UNL     1       8.057  -0.741   2.837  1.00  0.00           H  
HETATM  107  H42 UNL     1       9.204   1.311   4.797  1.00  0.00           H  
HETATM  108  H43 UNL     1       9.862  -0.615  -0.010  1.00  0.00           H  
HETATM  109  H44 UNL     1       8.715  -3.253  -0.750  1.00  0.00           H  
HETATM  110  H45 UNL     1      11.052  -3.286   0.135  1.00  0.00           H  
HETATM  111  H46 UNL     1      10.882  -4.058  -1.430  1.00  0.00           H  
HETATM  112  H47 UNL     1      11.997  -2.129  -2.553  1.00  0.00           H  
HETATM  113  H48 UNL     1      12.911  -2.912  -1.277  1.00  0.00           H  
HETATM  114  H49 UNL     1      11.704  -0.096  -0.987  1.00  0.00           H  
HETATM  115  H50 UNL     1      13.414  -0.637  -1.156  1.00  0.00           H  
HETATM  116  H51 UNL     1      12.974  -0.029   1.022  1.00  0.00           H  
HETATM  117  H52 UNL     1      11.726  -1.350   1.300  1.00  0.00           H  
HETATM  118  H53 UNL     1      14.333  -2.031   0.089  1.00  0.00           H  
HETATM  119  H54 UNL     1      13.403  -2.898   1.258  1.00  0.00           H  
HETATM  120  H55 UNL     1       8.551  -3.899  -3.664  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4   69
CONECT    3   70   71
CONECT    4    5    5    6
CONECT    6    7   10
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78
CONECT   11   12   12   13
CONECT   13   14   79
CONECT   14   15   22   80
CONECT   15   16   81   82
CONECT   16   17   17   21
CONECT   17   18   83
CONECT   18   19   19   84
CONECT   19   20   85
CONECT   20   21   21   86
CONECT   21   87
CONECT   22   23   23   24
CONECT   24   25   88
CONECT   25   26   30   89
CONECT   26   27   90   91
CONECT   27   28   28   29
CONECT   29   92
CONECT   30   31   31   32
CONECT   32   33   93
CONECT   33   34   38   94
CONECT   34   35   95   96
CONECT   35   36   36   37
CONECT   37   97
CONECT   38   39   39   40
CONECT   40   41   98
CONECT   41   42   46   99
CONECT   42   43  100  101
CONECT   43   44   44   45
CONECT   45  102
CONECT   46   47   47   48
CONECT   48   49  103
CONECT   49   50   54  104
CONECT   50   51  105  106
CONECT   51   52   52   53
CONECT   53  107
CONECT   54   55   55   56
CONECT   56   57  108
CONECT   57   58   63  109
CONECT   58   59  110  111
CONECT   59   60  112  113
CONECT   60   61  114  115
CONECT   61   62  116  117
CONECT   62  118  119
CONECT   63   64   64   65
CONECT   65  120
END
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SMILES for HMDB0259306 (Trypsinogen)

CC(N)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CCCCN)C(O)=O
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INCHI for HMDB0259306 (Trypsinogen)

InChI=1S/C39H55N9O17/c1-19(41)38(63)48-13-7-11-27(48)37(62)47-22(14-20-8-3-2-4-9-20)32(57)43-24(16-29(51)52)34(59)45-26(18-31(55)56)36(61)46-25(17-30(53)54)35(60)44-23(15-28(49)50)33(58)42-21(39(64)65)10-5-6-12-40/h2-4,8-9,19,21-27H,5-7,10-18,40-41H2,1H3,(H,42,58)(H,43,57)(H,44,60)(H,45,59)(H,46,61)(H,47,62)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,64,65)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Amino-2-[(2-{[2-({2-[(2-{[2-({[1-(2-aminopropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]hexanoateGenerator
Chemical FormulaC39H55N9O17
Average Molecular Weight921.915
Monoisotopic Molecular Weight921.371591347
IUPAC Name6-amino-2-[2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-carboxypropanamido}-3-carboxypropanamido)-3-carboxypropanamido]hexanoic acid
Traditional Name6-amino-2-[2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido)-3-carboxypropanamido]-3-carboxypropanamido}-3-carboxypropanamido)-3-carboxypropanamido]hexanoic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CCCCN)C(O)=O
InChI Identifier
InChI=1S/C39H55N9O17/c1-19(41)38(63)48-13-7-11-27(48)37(62)47-22(14-20-8-3-2-4-9-20)32(57)43-24(16-29(51)52)34(59)45-26(18-31(55)56)36(61)46-25(17-30(53)54)35(60)44-23(15-28(49)50)33(58)42-21(39(64)65)10-5-6-12-40/h2-4,8-9,19,21-27H,5-7,10-18,40-41H2,1H3,(H,42,58)(H,43,57)(H,44,60)(H,45,59)(H,46,61)(H,47,62)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,64,65)
InChI KeyNDIORHLFYZGYPG-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Phenylalanine or derivatives
  • Pentacarboxylic acid or derivatives
  • Aspartic acid or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Amino fatty acid
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.5ALOGPS
logP-10ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.67ChemAxon
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area433.45 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity215.34 m³·mol⁻¹ChemAxon
Polarizability90.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+276.12130932474
DeepCCS[M-H]-274.29630932474
DeepCCS[M-2H]-308.29930932474
DeepCCS[M+Na]+282.09130932474

Predicted Kovats Retention Indices

Not Available
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155885873
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. Enteropeptidase
General function:
Not Available
Specific function:
Responsible for initiating activation of pancreatic proteolytic proenzymes (trypsin, chymotrypsin and carboxypeptidase A). It catalyzes the conversion of trypsinogen to trypsin which in turn activates other proenzymes including chymotrypsinogen, procarboxypeptidases, and proelastases.
Gene Name:
TMPRSS15
Uniprot ID:
P98073
Molecular weight:
112934.19
Enzyme Details
2. Candidapepsin-1
General function:
Not Available
Specific function:
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense. Induces host inflammatory cytokine production in a proteolytic activity-independent way. Plays a role in tissue damage during superficial infection. Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein.
Gene Name:
SAP1
Uniprot ID:
P0CY27
Molecular weight:
41601.38
Enzyme Details
3. Candidapepsin-5
General function:
Not Available
Specific function:
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense. During infection, plays an important role in penetration into deeper tissues and interaction with host defense. Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein.
Gene Name:
SAP5
Uniprot ID:
P43094
Molecular weight:
45648.085
Enzyme Details
4. CUB and zona pellucida-like domain-containing protein 1
General function:
Not Available
Specific function:
Localized to zymogen granules, where it functions in trypsinogen activation (By similarity). May indirectly regulate cell motility, cell-cell and cell/extracellular matrix interactions (PubMed:15184879).
Gene Name:
CUZD1
Uniprot ID:
Q86UP6
Molecular weight:
68152.43
Enzyme Details
5. Candidapepsin-2
General function:
Not Available
Specific function:
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense. Induces host inflammatory cytokine production in a proteolytic activity-independent way. Plays a role in tissue damage during superficial infection. Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein.
Gene Name:
SAP2
Uniprot ID:
P0DJ06
Molecular weight:
42315.655
Enzyme Details
6. Candidapepsin-6
General function:
Not Available
Specific function:
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense. During infection, plays an important role in penetration into deeper tissues and interaction with host defense. Activates host systemic immunity and induces host inflammatory cytokine production in a proteolytic activity-independent way. Contributes to corneal pathogenicity. Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein.
Gene Name:
SAP6
Uniprot ID:
Q5AC08
Molecular weight:
45431.935
Enzyme Details
7. Candidapepsin-4
General function:
Not Available
Specific function:
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense. Activates host systemic immunity. During infection, plays an important role in penetration into deeper tissues and interaction with host defense. Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein.
Gene Name:
SAP4
Uniprot ID:
Q5A8N2
Molecular weight:
45331.55
Enzyme Details
8. Candidapepsin-8
General function:
Not Available
Specific function:
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense. Serves as a major regulator of MSB2-processing which activates CEK1 MAPK-signaling affecting biofilm formation and oropharyngeal candidiasis. Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein.
Gene Name:
SAP8
Uniprot ID:
Q5AEM6
Molecular weight:
43036.59
Enzyme Details
9. Candidapepsin-9
General function:
Not Available
Specific function:
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense. Involved in triggering host polymorphonuclear neutrophils chemotaxis toward germ tubes. Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein. Required for cell surface integrity and cell separation during budding.
Gene Name:
SAP9
Uniprot ID:
Q59SU1
Molecular weight:
58482.715
Enzyme Details
10. Candidapepsin-3
General function:
Not Available
Specific function:
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense. Induces host inflammatory cytokine production in a proteolytic activity-independent way. Plays a role in tissue damage during superficial infection. Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein.
Gene Name:
SAP3
Uniprot ID:
P0CY29
Molecular weight:
42806.085