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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (22) Show 22 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:47 UTC

HMDB ID

HMDB0014924

Secondary Accession Numbers

HMDB14924

Metabolite Identification

Common Name

Marimastat

Description

Marimastat is only found in individuals that have used or taken this drug. It is used in the treatment of cancer, Marmiastat is an angiogenesis and metastasis inhibitor. As an angiogenesis inhibitor it limits the growth and production of blood vessels. As an antimetatstatic agent it prevents malignant cells from breaching the basement membranes.Marimastat is a broad spectrum matrix metalloprotease inhibitor. It mimics the peptide structure of natural MMP substrates and binds to matrix metalloproteases, thereby preventing the degradation of the basement membrane by these proteases. This antiprotease action prevents the migration of endothelial cells needed to form new blood vessels. Inhibition of MMPs also prevents the entry and exit of tumor cells into existing blood cells, thereby preventing metastasis.

Structure

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

HMDB0014924
     RDKit          3D
Marimastat
 52 51  0  0  0  0  0  0  0  0999 V2000
    1.2632    4.4709   -1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    3.3047   -1.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    2.2570   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    2.4654   -0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.0264   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7888   -0.1295   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.6474    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.0052    1.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.8403    0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6962   -2.0550   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.1200   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -1.7235   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.2621   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -2.1774    2.2194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1525   -3.3911    1.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.1836    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.0341    3.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -1.4913    2.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166   -0.6266    3.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.6818   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.6650    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.5674   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.6600    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    5.4053   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    4.3992   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    4.5643   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    3.2495   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.2703    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6047   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -2.7142    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -2.2607   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -3.0641   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.0094    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.9372   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -2.2274   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -2.4687   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.3031   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.7341   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.9275   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -2.4431    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -4.1156    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -2.4366    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658   -0.4608    4.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.5207    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.8306    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.4799   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    0.9348   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.5285   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    1.0426   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    1.1223    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    2.4734    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    2.0597   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END

786
  Mrv0541 02231215002D          

 23 22  0  0  1  0            999 V2000
    6.6515    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
 10  6  1  6  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014924

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1

> <INCHI_KEY>
OCSMOTCMPXTDND-OUAUKWLOSA-N

> <FORMULA>
C15H29N3O5

> <MOLECULAR_WEIGHT>
331.4079

> <EXACT_MASS>
331.210721053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99446263310308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.05891253833333343

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.671957963697658

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.611081960444062

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0115699280387735

> <JCHEM_POLAR_SURFACE_AREA>
127.76

> <JCHEM_REFRACTIVITY>
84.1971

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014924
     RDKit          3D
Marimastat
 52 51  0  0  0  0  0  0  0  0999 V2000
    1.2632    4.4709   -1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    3.3047   -1.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    2.2570   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    2.4654   -0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.0264   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7888   -0.1295   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.6474    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.0052    1.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.8403    0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6962   -2.0550   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.1200   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -1.7235   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.2621   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -2.1774    2.2194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1525   -3.3911    1.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.1836    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.0341    3.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -1.4913    2.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166   -0.6266    3.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.6818   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.6650    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.5674   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.6600    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    5.4053   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    4.3992   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    4.5643   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    3.2495   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.2703    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6047   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -2.7142    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -2.2607   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -3.0641   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.0094    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.9372   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -2.2274   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -2.4687   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.3031   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.7341   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.9275   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -2.4431    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -4.1156    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -2.4366    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658   -0.4608    4.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.5207    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.8306    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.4799   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    0.9348   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.5285   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    1.0426   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    1.1223    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    2.4734    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    2.0597   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 786                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      12.416   0.624   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.415  -1.686   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081  -2.456   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.748  -2.456   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.416  -3.996   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.081   0.624   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       4.414  -2.456   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      12.416  -2.456   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.414   0.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -0.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748   0.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   2.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415  -0.146   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   1.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644  -0.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   1.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082  -0.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.748  -1.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   4.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.416   2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.082  -1.686   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414  -3.996   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2   14                                                            
CONECT    3   19                                                            
CONECT    4   22                                                            
CONECT    5    8                                                            
CONECT    6   10   14                                                       
CONECT    7   19   23                                                       
CONECT    8    5   22                                                       
CONECT    9   10   15   16   17                                             
CONECT   10    6    9   19                                                  
CONECT   11   12   14   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   20   21                                                  
CONECT   14    2    6   11                                                  
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18    1   11   22                                                  
CONECT   19    3    7   10                                                  
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22    4    8   18                                                  
CONECT   23    7                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0014924
HETATM    1  C1  UNL     1       1.263   4.471  -1.853  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.899   3.305  -1.303  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.141   2.257  -0.730  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.131   2.465  -0.767  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.653   1.026  -0.136  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.789  -0.130  -0.191  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.057  -0.647   0.914  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.188   0.005   1.973  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.780  -1.840   0.884  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.696  -2.055  -0.249  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.770  -1.120  -0.573  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.493  -1.723  -1.802  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.382   0.262  -0.995  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.434  -2.177   2.219  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.153  -3.391   1.961  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.343  -1.184   2.761  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.010  -0.034   3.115  1.00  0.00           O  
HETATM   18  N3  UNL     1      -3.719  -1.491   2.921  1.00  0.00           N  
HETATM   19  O5  UNL     1      -4.617  -0.627   3.413  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.083   0.682  -0.447  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.360  -0.665   0.267  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.364   0.567  -1.906  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.060   1.660   0.169  1.00  0.00           C  
HETATM   24  H1  UNL     1       1.548   5.405  -1.317  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.156   4.399  -1.894  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.617   4.564  -2.918  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.926   3.250  -1.349  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.686   1.270   0.996  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.714  -0.605  -1.134  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.028  -2.714   0.785  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.129  -2.261  -1.206  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.188  -3.064  -0.055  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.573  -1.009   0.182  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.757  -0.937  -2.535  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.427  -2.227  -1.519  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.841  -2.469  -2.318  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.525   0.303  -1.673  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.229   0.734  -1.584  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.298   0.928  -0.099  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.638  -2.443   2.923  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.838  -4.116   2.545  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.047  -2.437   2.643  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.366  -0.461   4.372  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.085  -0.521   1.309  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.466  -0.831   0.185  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.844  -1.480  -0.267  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.529   0.935  -2.545  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.536  -0.528  -2.130  1.00  0.00           H  
HETATM   49  H26 UNL     1       4.334   1.043  -2.136  1.00  0.00           H  
HETATM   50  H27 UNL     1       4.707   1.122   0.924  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.604   2.473   0.736  1.00  0.00           H  
HETATM   52  H29 UNL     1       4.799   2.060  -0.563  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27
CONECT    3    4    4    5
CONECT    5    6   20   28
CONECT    6    7   29
CONECT    7    8    8    9
CONECT    9   10   14   30
CONECT   10   11   31   32
CONECT   11   12   13   33
CONECT   12   34   35   36
CONECT   13   37   38   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   17   18
CONECT   18   19   42
CONECT   19   43
CONECT   20   21   22   23
CONECT   21   44   45   46
CONECT   22   47   48   49
CONECT   23   50   51   52
END

HMDB0014924
     RDKit          3D
Marimastat
 52 51  0  0  0  0  0  0  0  0999 V2000
    1.2632    4.4709   -1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    3.3047   -1.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    2.2570   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    2.4654   -0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.0264   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7888   -0.1295   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.6474    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.0052    1.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.8403    0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6962   -2.0550   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.1200   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -1.7235   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.2621   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -2.1774    2.2194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1525   -3.3911    1.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.1836    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.0341    3.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -1.4913    2.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166   -0.6266    3.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.6818   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.6650    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.5674   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.6600    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    5.4053   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    4.3992   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    4.5643   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    3.2495   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.2703    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6047   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -2.7142    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -2.2607   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -3.0641   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.0094    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.9372   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -2.2274   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -2.4687   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.3031   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.7341   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.9275   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -2.4431    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -4.1156    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -2.4366    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658   -0.4608    4.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.5207    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.8306    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.4799   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    0.9348   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.5285   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    1.0426   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    1.1223    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    2.4734    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    2.0597   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₉N₃O₅

Average Molecular Weight

331.4079

Monoisotopic Molecular Weight

331.210721053

IUPAC Name

(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)butanediamide

Traditional Name

(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)succinamide

CAS Registry Number

154039-60-8

SMILES

CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C

InChI Identifier

InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1

InChI Key

OCSMOTCMPXTDND-OUAUKWLOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid triamide (CHEBI:50662 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.38 g/L	Not Available
LogP	0.4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.38 g/L	ALOGPS
logP	0.41	ALOGPS
logP	-0.059	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.2 m³·mol⁻¹	ChemAxon
Polarizability	34.99 Å³	ChemAxon
Number of Rings	0	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]+	178.076	31661259
DarkChem	[M-H]-	172.943	31661259
DeepCCS	[M+H]+	190.72	30932474
DeepCCS	[M-H]-	188.362	30932474
DeepCCS	[M-2H]-	222.466	30932474
DeepCCS	[M+Na]+	197.393	30932474
AllCCS	[M+H]+	176.9	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	179.1	32859911
AllCCS	[M+Na]+	179.8	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	182.8	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.	2.73 minutes	32390414
Predicted by Siyang on May 30, 2022	12.925 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2396.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	487.2 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	616.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	72.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1006.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	458.9 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	1542.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	369.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	183.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	144.7 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Marimastat	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	3428.4	Standard polar	33892256
Marimastat	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	2225.4	Standard non polar	33892256
Marimastat	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	2442.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Marimastat,1TMS,isomer #1	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)NO)C(C)(C)C	2366.4	Semi standard non polar	33892256
Marimastat,1TMS,isomer #2	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O)C(=O)NO	2435.3	Semi standard non polar	33892256
Marimastat,1TMS,isomer #3	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)[Si](C)(C)C)C(C)(C)C	2305.7	Semi standard non polar	33892256
Marimastat,1TMS,isomer #4	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C)C(C)(C)C	2417.4	Semi standard non polar	33892256
Marimastat,2TMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C)C(=O)NO	2431.5	Semi standard non polar	33892256
Marimastat,2TMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C)C(=O)NO	2450.5	Standard non polar	33892256
Marimastat,2TMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C)C(=O)NO	3081.5	Standard polar	33892256
Marimastat,2TMS,isomer #2	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)NO)[Si](C)(C)C)C(C)(C)C	2340.6	Semi standard non polar	33892256
Marimastat,2TMS,isomer #2	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)NO)[Si](C)(C)C)C(C)(C)C	2393.2	Standard non polar	33892256
Marimastat,2TMS,isomer #2	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)NO)[Si](C)(C)C)C(C)(C)C	3035.6	Standard polar	33892256
Marimastat,2TMS,isomer #3	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C)C(C)(C)C	2428.5	Semi standard non polar	33892256
Marimastat,2TMS,isomer #3	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C)C(C)(C)C	2401.6	Standard non polar	33892256
Marimastat,2TMS,isomer #3	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C)C(C)(C)C	3301.6	Standard polar	33892256
Marimastat,2TMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O)C(=O)NO	2372.5	Semi standard non polar	33892256
Marimastat,2TMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O)C(=O)NO	2451.0	Standard non polar	33892256
Marimastat,2TMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O)C(=O)NO	3096.2	Standard polar	33892256
Marimastat,2TMS,isomer #5	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C	2486.0	Semi standard non polar	33892256
Marimastat,2TMS,isomer #5	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C	2495.6	Standard non polar	33892256
Marimastat,2TMS,isomer #5	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C	3247.7	Standard polar	33892256
Marimastat,2TMS,isomer #6	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	2354.7	Semi standard non polar	33892256
Marimastat,2TMS,isomer #6	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	2435.2	Standard non polar	33892256
Marimastat,2TMS,isomer #6	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	3234.6	Standard polar	33892256
Marimastat,3TMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)NO	2411.4	Semi standard non polar	33892256
Marimastat,3TMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)NO	2515.5	Standard non polar	33892256
Marimastat,3TMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)NO	2764.3	Standard polar	33892256
Marimastat,3TMS,isomer #2	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C	2501.3	Semi standard non polar	33892256
Marimastat,3TMS,isomer #2	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C	2521.6	Standard non polar	33892256
Marimastat,3TMS,isomer #2	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C	3042.7	Standard polar	33892256
Marimastat,3TMS,isomer #3	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	2413.5	Semi standard non polar	33892256
Marimastat,3TMS,isomer #3	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	2485.6	Standard non polar	33892256
Marimastat,3TMS,isomer #3	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	2999.8	Standard polar	33892256
Marimastat,3TMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C	2422.0	Semi standard non polar	33892256
Marimastat,3TMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C	2550.8	Standard non polar	33892256
Marimastat,3TMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C	3025.7	Standard polar	33892256
Marimastat,4TMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C	2475.3	Semi standard non polar	33892256
Marimastat,4TMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C	2606.0	Standard non polar	33892256
Marimastat,4TMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)N(O)[Si](C)(C)C	2826.8	Standard polar	33892256
Marimastat,1TBDMS,isomer #1	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO)C(C)(C)C	2570.7	Semi standard non polar	33892256
Marimastat,1TBDMS,isomer #2	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NO	2648.3	Semi standard non polar	33892256
Marimastat,1TBDMS,isomer #3	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)[Si](C)(C)C(C)(C)C)C(C)(C)C	2584.1	Semi standard non polar	33892256
Marimastat,1TBDMS,isomer #4	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(C)(C)C	2640.6	Semi standard non polar	33892256
Marimastat,2TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO	2876.0	Semi standard non polar	33892256
Marimastat,2TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO	2805.3	Standard non polar	33892256
Marimastat,2TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO	3208.6	Standard polar	33892256
Marimastat,2TBDMS,isomer #2	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO)[Si](C)(C)C(C)(C)C)C(C)(C)C	2823.9	Semi standard non polar	33892256
Marimastat,2TBDMS,isomer #2	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO)[Si](C)(C)C(C)(C)C)C(C)(C)C	2762.6	Standard non polar	33892256
Marimastat,2TBDMS,isomer #2	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO)[Si](C)(C)C(C)(C)C)C(C)(C)C	3147.0	Standard polar	33892256
Marimastat,2TBDMS,isomer #3	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(C)(C)C	2865.5	Semi standard non polar	33892256
Marimastat,2TBDMS,isomer #3	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(C)(C)C	2780.1	Standard non polar	33892256
Marimastat,2TBDMS,isomer #3	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(C)(C)C	3354.5	Standard polar	33892256
Marimastat,2TBDMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)NO	2882.0	Semi standard non polar	33892256
Marimastat,2TBDMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)NO	2796.8	Standard non polar	33892256
Marimastat,2TBDMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)NO	3221.2	Standard polar	33892256
Marimastat,2TBDMS,isomer #5	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C	2907.1	Semi standard non polar	33892256
Marimastat,2TBDMS,isomer #5	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C	2832.5	Standard non polar	33892256
Marimastat,2TBDMS,isomer #5	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C	3343.6	Standard polar	33892256
Marimastat,2TBDMS,isomer #6	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	2851.6	Semi standard non polar	33892256
Marimastat,2TBDMS,isomer #6	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	2793.8	Standard non polar	33892256
Marimastat,2TBDMS,isomer #6	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	3315.2	Standard polar	33892256
Marimastat,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO	3097.1	Semi standard non polar	33892256
Marimastat,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO	3024.3	Standard non polar	33892256
Marimastat,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NO	3047.6	Standard polar	33892256
Marimastat,3TBDMS,isomer #2	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C	3134.0	Semi standard non polar	33892256
Marimastat,3TBDMS,isomer #2	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C	3047.2	Standard non polar	33892256
Marimastat,3TBDMS,isomer #2	CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C	3254.1	Standard polar	33892256
Marimastat,3TBDMS,isomer #3	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	3099.6	Semi standard non polar	33892256
Marimastat,3TBDMS,isomer #3	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	3017.5	Standard non polar	33892256
Marimastat,3TBDMS,isomer #3	CNC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	3190.4	Standard polar	33892256
Marimastat,3TBDMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C	3087.6	Semi standard non polar	33892256
Marimastat,3TBDMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C	3050.2	Standard non polar	33892256
Marimastat,3TBDMS,isomer #4	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)N(O)[Si](C)(C)C(C)(C)C	3247.6	Standard polar	33892256
Marimastat,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C	3320.0	Semi standard non polar	33892256
Marimastat,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C	3279.3	Standard non polar	33892256
Marimastat,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N([C@H](C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(O)[Si](C)(C)C(C)(C)C	3147.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Marimastat GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9461000000-742ee3dab4b7fe4f11c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marimastat GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9241000000-fbea726d42d63bd4827b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marimastat 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 - Marimastat 10V, Positive-QTOF	splash10-0089-1259000000-f310b4add37fee9a3c73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 20V, Positive-QTOF	splash10-05fu-4691000000-8cc928b3a11538e30ea1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 40V, Positive-QTOF	splash10-0bu0-9850000000-4f68d5ee399a481fb3da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 10V, Negative-QTOF	splash10-001i-3159000000-ce6d0ab96d8a9969aed2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 20V, Negative-QTOF	splash10-01p6-8193000000-3cbc54ff9d444aed360f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 40V, Negative-QTOF	splash10-052f-9850000000-2817d43d79472e91d5ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 10V, Positive-QTOF	splash10-001i-0009000000-ade566f59d67612f05af	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 20V, Positive-QTOF	splash10-00di-2692000000-d5b899f4a2179367a1b4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 40V, Positive-QTOF	splash10-06r2-9500000000-f14931156c8b565f18df	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 10V, Negative-QTOF	splash10-001i-0029000000-3e94645db8007b49d209	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 20V, Negative-QTOF	splash10-01ox-9420000000-6371ea5650b6a8284ae9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marimastat 40V, Negative-QTOF	splash10-052f-9110000000-63357adb4777de45f46e	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00786	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00786	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00786

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Marimastat

METLIN ID

Not Available

PubChem Compound

119031

PDB ID

Not Available

ChEBI ID

50662

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Matrix metalloproteinase-9

General function:: Involved in metalloendopeptidase activity
Specific function:: May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond. Cleaves type IV and type V collagen into large C-terminal three quarter fragments and shorter N-terminal one quarter fragments. Degrades fibronectin but not laminin or Pz-peptide
Gene Name:: MMP9
Uniprot ID:: P14780
Molecular weight:: 78457.5

References

Enzyme Details

2. Collagenase 3

General function:: Involved in calcium ion binding
Specific function:: Degrades collagen type I. Does not act on gelatin or casein. Could have a role in tumoral process
Gene Name:: MMP13
Uniprot ID:: P45452
Molecular weight:: 53819.3

References

Enzyme Details

3. Interstitial collagenase

General function:: Involved in metalloendopeptidase activity
Specific function:: Cleaves collagens of types I, II, and III at one site in the helical domain. Also cleaves collagens of types VII and X. In case of HIV infection, interacts and cleaves the secreted viral Tat protein, leading to a decrease in neuronal Tat's mediated neurotoxicity
Gene Name:: MMP1
Uniprot ID:: P03956
Molecular weight:: 54006.6

References

Enzyme Details

4. Stromelysin-1

General function:: Involved in metalloendopeptidase activity
Specific function:: Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase
Gene Name:: MMP3
Uniprot ID:: P08254
Molecular weight:: 53976.8

References

Enzyme Details

5. Matrix metalloproteinase-20

General function:: Involved in metalloendopeptidase activity
Specific function:: Degrades amelogenin, the major protein component of the enamel matrix and two of the macromolecules characterizing the cartilage extracellular matrix:aggrecan and the cartilage oligomeric matrix protein (COMP). May play a central role in tooth enamel formation
Gene Name:: MMP20
Uniprot ID:: O60882
Molecular weight:: 54359.4

References

Enzyme Details

6. 72 kDa type IV collagenase

General function:: Involved in metalloendopeptidase activity
Specific function:: PEX, the C-terminal non-catalytic fragment of MMP2, posseses anti-angiogenic and anti-tumor properties and inhibits cell migration and cell adhesion to FGF2 and vitronectin. Ligand for integrinv/beta3 on the surface of blood vessels
Gene Name:: MMP2
Uniprot ID:: P08253
Molecular weight:: 73881.7

References

Enzyme Details

7. Matrix metalloproteinase-14

General function:: Involved in metalloendopeptidase activity
Specific function:: Seems to specifically activate progelatinase A. May thus trigger invasion by tumor cells by activating progelatinase A on the tumor cell surface
Gene Name:: MMP14
Uniprot ID:: P50281
Molecular weight:: 65883.4

References

Enzyme Details

8. Matrilysin

General function:: Involved in metalloendopeptidase activity
Specific function:: Degrades casein, gelatins of types I, III, IV, and V, and fibronectin. Activates procollagenase
Gene Name:: MMP7
Uniprot ID:: P09237
Molecular weight:: 29676.6

References

Enzyme Details

9. Stromelysin-2

General function:: Involved in metalloendopeptidase activity
Specific function:: Can degrade fibronectin, gelatins of type I, III, IV, and V; weakly collagens III, IV, and V. Activates procollagenase
Gene Name:: MMP10
Uniprot ID:: P09238
Molecular weight:: 54150.7

References

Enzyme Details

10. Stromelysin-3

General function:: Involved in metalloendopeptidase activity
Specific function:: May play an important role in the progression of epithelial malignancies
Gene Name:: MMP11
Uniprot ID:: P24347
Molecular weight:: 54617.5

References

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Showing metabocard for Marimastat (HMDB0014924)

MOL for HMDB0014924 (Marimastat)

3D MOL for HMDB0014924 (Marimastat)

3D SDF for HMDB0014924 (Marimastat)

3D-SDF for HMDB0014924 (Marimastat)

PDB for HMDB0014924 (Marimastat)

3D PDB for HMDB0014924 (Marimastat)

SMILES for HMDB0014924 (Marimastat)

INCHI for HMDB0014924 (Marimastat)

Structure for HMDB0014924 (Marimastat)

3D Structure for HMDB0014924 (Marimastat)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References

References

References

References

References

References

References

References