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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:00 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029845

Secondary Accession Numbers

HMDB29845

Metabolite Identification

Common Name

Chymopapain

Description

Chymopapain, also known as chymodiactin or discase, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. Based on a literature review a significant number of articles have been published on Chymopapain.

Structure

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


  Mrv1652308071918042D          

 16 16  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029845

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC(=C1O)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)

> <INCHI_KEY>
XXAXVMUWHZHZMJ-UHFFFAOYSA-N

> <FORMULA>
C6H6O8S2

> <MOLECULAR_WEIGHT>
270.23

> <EXACT_MASS>
269.950409501

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.724006463760084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxybenzene-1,3-disulfonic acid

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
0.377928606

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.6581711073492604

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4646582375742936

> <JCHEM_PKA_STRONGEST_BASIC>
-6.455233212407461

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
51.2648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiron

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-AUG-19         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.564  -2.104   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.104   0.564   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.231  -2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.771   0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    4   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt	HMDB
1,2-Dihydroxybenzene-3,5-disulfonate disodium salt	HMDB
1,2-Dihydroxybenzene-3,5-disulphonate disodium salt	HMDB
1,2-Dihydroxybenzene-3,5-disulphonic acid disodium salt	HMDB
1,2-DIHYDROXYBENZENE-3,5-disulfonIC ACID,di na salt	HMDB
1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt	HMDB
149-46-2 (Parent CPD)	HMDB
3,5-Disulfocatechol disodium salt	HMDB
4,5-DIHYDROXY-1,3-benzenedisulfonIC ACID	HMDB
4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium salt	HMDB
4,5-Dihydroxy-m-benzenedisulfonic acid disodium salt	HMDB
BAX 1526	HMDB
Chymodiactin	HMDB
Dihydroxy benzene disulfonate disodium salt	HMDB
Discase	HMDB
Disodium 1,2-dihydroxybenzene-3,5-disulfonate	HMDB
Disodium 4,5-dihydroxy-1,3-benzenedisulfonate	HMDB
Disodium 4,5-dihydroxy-m-benzenedisulfonate	HMDB
Disodium 4,5-dihydroxybenzene-1,3-disulfonate	HMDB
Disodium 4,5-dihydroxybenzene-1,3-disulphonate	HMDB
Disodium pyrocatechol-3,5-disulfonate	HMDB
m-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt	HMDB
NSC 107079	HMDB
Pyrocatechol-3,5-disulfonic acid disodium salt	HMDB
SDD	HMDB
Sodium 1,2-dihydroxy-3,5-benzenedisulfonate	HMDB
Sodium 1,2-dihydroxybenzenedisulfonate	HMDB
Sodium 4,5-dihydroxybenzene-1,3-disulfonate	HMDB
Sodium catechol sulfate	HMDB
Sodium catechol sulphate	HMDB
Sodium pyrocatechol-3,5-disulfonate	HMDB
Tiferron	HMDB
Tiron	HMDB
Tiron(R)	HMDB
4,5-Dihydroxybenzene-1,3-disulfonate	HMDB
4,5-Dihydroxybenzene-1,3-disulphonate	HMDB
4,5-Dihydroxybenzene-1,3-disulphonic acid	HMDB
Chemolase	HMDB
Chymopapain a	HMDB
Chymopapain b	HMDB
Sodium-4,5-dihydroxy-1,3-benzene disulfonate	HMDB

Chemical Formula

C₆H₆O₈S₂

Average Molecular Weight

270.23

Monoisotopic Molecular Weight

269.950409501

IUPAC Name

4,5-dihydroxybenzene-1,3-disulfonic acid

Traditional Name

tiron

CAS Registry Number

9001-09-6

SMILES

OC1=CC(=CC(=C1O)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)

InChI Key

XXAXVMUWHZHZMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Hydrocarbon derivative
Organosulfur compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029845)
Cytoplasm (HMDB: HMDB0029845)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029845)

Source

Exogenous

Exogenous (HMDB: HMDB0029845)

Food

Food (HMDB: HMDB0029845)

Endogenous

Plant

Plant (HMDB: HMDB0029845)

Endogenous (HMDB: HMDB0029845)

Process

Not Available

Role

Biological role

Anti-inflammatory (HMDB: HMDB0029845)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	-2	ALOGPS
logP	0.38	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.26 m³·mol⁻¹	ChemAxon
Polarizability	21.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.393	31661259
DarkChem	[M-H]-	154.929	31661259
DeepCCS	[M+H]+	148.708	30932474
DeepCCS	[M-H]-	146.35	30932474
DeepCCS	[M-2H]-	179.311	30932474
DeepCCS	[M+Na]+	154.801	30932474
AllCCS	[M+H]+	155.6	32859911
AllCCS	[M+H-H2O]+	152.0	32859911
AllCCS	[M+NH4]+	159.0	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	141.8	32859911
AllCCS	[M+Na-2H]-	142.1	32859911
AllCCS	[M+HCOO]-	142.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.84 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7639 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	341.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	475.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	312.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	49.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	45.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	228.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	979.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	616.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	696.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	717.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	497.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	508.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chymopapain	OC1=CC(=CC(=C1O)S(O)(=O)=O)S(O)(=O)=O	4479.9	Standard polar	33892256
Chymopapain	OC1=CC(=CC(=C1O)S(O)(=O)=O)S(O)(=O)=O	1419.6	Standard non polar	33892256
Chymopapain	OC1=CC(=CC(=C1O)S(O)(=O)=O)S(O)(=O)=O	2325.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chymopapain,1TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C1O	2428.4	Semi standard non polar	33892256
Chymopapain,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O)C=C1S(=O)(=O)O	2409.0	Semi standard non polar	33892256
Chymopapain,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC(O)=C1O	2456.2	Semi standard non polar	33892256
Chymopapain,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C(O)C(S(=O)(=O)O)=C1	2466.0	Semi standard non polar	33892256
Chymopapain,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C1O[Si](C)(C)C	2412.9	Semi standard non polar	33892256
Chymopapain,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C1O	2467.4	Semi standard non polar	33892256
Chymopapain,2TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C1O	2441.8	Semi standard non polar	33892256
Chymopapain,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O[Si](C)(C)C)C=C1S(=O)(=O)O	2354.7	Semi standard non polar	33892256
Chymopapain,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O)C=C1S(=O)(=O)O[Si](C)(C)C	2461.5	Semi standard non polar	33892256
Chymopapain,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C(O)C(S(=O)(=O)O[Si](C)(C)C)=C1	2443.2	Semi standard non polar	33892256
Chymopapain,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C1O[Si](C)(C)C	2372.4	Semi standard non polar	33892256
Chymopapain,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C1O[Si](C)(C)C	2729.5	Standard non polar	33892256
Chymopapain,3TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2452.3	Semi standard non polar	33892256
Chymopapain,3TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2744.3	Standard non polar	33892256
Chymopapain,3TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C1O	2450.8	Semi standard non polar	33892256
Chymopapain,3TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C1O	2684.5	Standard non polar	33892256
Chymopapain,3TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O[Si](C)(C)C)C=C1S(=O)(=O)O[Si](C)(C)C	2414.6	Semi standard non polar	33892256
Chymopapain,3TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O[Si](C)(C)C)C=C1S(=O)(=O)O[Si](C)(C)C	2680.6	Standard non polar	33892256
Chymopapain,4TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2468.7	Semi standard non polar	33892256
Chymopapain,4TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2825.5	Standard non polar	33892256
Chymopapain,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C1O	2677.8	Semi standard non polar	33892256
Chymopapain,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O)C=C1S(=O)(=O)O	2648.6	Semi standard non polar	33892256
Chymopapain,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC(O)=C1O	2715.4	Semi standard non polar	33892256
Chymopapain,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C(O)C(S(=O)(=O)O)=C1	2723.9	Semi standard non polar	33892256
Chymopapain,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C	2872.0	Semi standard non polar	33892256
Chymopapain,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C1O	2921.2	Semi standard non polar	33892256
Chymopapain,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O	2933.4	Semi standard non polar	33892256
Chymopapain,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)O	2845.3	Semi standard non polar	33892256
Chymopapain,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	2928.2	Semi standard non polar	33892256
Chymopapain,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2943.7	Semi standard non polar	33892256
Chymopapain,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C	3084.4	Semi standard non polar	33892256
Chymopapain,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C	3552.2	Standard non polar	33892256
Chymopapain,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3100.5	Semi standard non polar	33892256
Chymopapain,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3557.9	Standard non polar	33892256
Chymopapain,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O	3163.4	Semi standard non polar	33892256
Chymopapain,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O	3561.8	Standard non polar	33892256
Chymopapain,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3114.3	Semi standard non polar	33892256
Chymopapain,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3555.0	Standard non polar	33892256
Chymopapain,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3331.0	Semi standard non polar	33892256
Chymopapain,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3951.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chymopapain GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 10V, Positive-QTOF	splash10-00di-0090000000-ee475594b730b56c6eb0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 20V, Positive-QTOF	splash10-000i-0940000000-1e5750f1431e6cbd6c77	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 40V, Positive-QTOF	splash10-001i-1900000000-d4f4308734952b0dd39c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 10V, Negative-QTOF	splash10-014i-2090000000-a531d791554411d3d07d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 20V, Negative-QTOF	splash10-015i-5590000000-e77e665626e6331157df	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 40V, Negative-QTOF	splash10-001i-9300000000-604f74c133b0dc6e1764	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 10V, Positive-QTOF	splash10-0fk9-0090000000-4079438743e1c69aa57c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 20V, Positive-QTOF	splash10-00di-0190000000-bb4932b8faa638c46cb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 40V, Positive-QTOF	splash10-053r-9400000000-ecb405f2be85fcc885ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 10V, Negative-QTOF	splash10-014i-0090000000-c1230a2d7270d7a59246	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 20V, Negative-QTOF	splash10-014i-1090000000-2c961ab3fb0ca78594b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chymopapain 40V, Negative-QTOF	splash10-001i-9700000000-a6d03b28abe7fcf973d1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031408

KNApSAcK ID

Not Available

Chemspider ID

8652

KEGG Compound ID

C11159

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chymopapain

METLIN ID

Not Available

PubChem Compound

9002

PDB ID

Not Available

ChEBI ID

278533

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Porter RW, Ralston SH: Pharmacological management of back pain syndromes. Drugs. 1994 Aug;48(2):189-98. [PubMed:7527324 ]
Sawin PD, Traynelis VC, Rich G, Smith BA, Maves TJ, Follett KA, Moore SA: Chymopapain-induced reduction of proinflammatory phospholipase A2 activity and amelioration of neuropathic behavioral changes in an in vivo model of acute sciatica. J Neurosurg. 1997 Jun;86(6):998-1006. [PubMed:9171179 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Chymopapain (HMDB0029845)

MOL for HMDB0029845 (Chymopapain)

3D MOL for HMDB0029845 (Chymopapain)

3D SDF for HMDB0029845 (Chymopapain)

3D-SDF for HMDB0029845 (Chymopapain)

PDB for HMDB0029845 (Chymopapain)

3D PDB for HMDB0029845 (Chymopapain)

SMILES for HMDB0029845 (Chymopapain)

INCHI for HMDB0029845 (Chymopapain)

Structure for HMDB0029845 (Chymopapain)

3D Structure for HMDB0029845 (Chymopapain)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra