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Showing metabocard for Caspase-1 Inhibitor VI (HMDB0259977)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:59:55 UTC
Update Date2021-09-26 23:17:50 UTC
HMDB IDHMDB0259977
Secondary Accession NumbersNone
Metabolite Identification
Common NameCaspase-1 Inhibitor VI
DescriptionCaspase-1 Inhibitor VI belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Caspase-1 Inhibitor VI. This compound has been identified in human blood as reported by (PMID: 31557052 ). Caspase-1 inhibitor vi is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Caspase-1 Inhibitor VI 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259977 (Caspase-1 Inhibitor VI)

  Mrv1652309122101002D          

 45 46  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0259977 (Caspase-1 Inhibitor VI)

HMDB0259977
     RDKit          3D
Caspase-1 Inhibitor VI
 84 85  0  0  0  0  0  0  0  0999 V2000
    8.1267    4.9268    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0259977 (Caspase-1 Inhibitor VI)

  Mrv1652309122101002D          

 45 46  0  0  0  0            999 V2000
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259977

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)OCC1=CC=CC=C1)C(C)C)C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)

> <INCHI_KEY>
MVPQJUFFTWWKBT-UHFFFAOYSA-N

> <FORMULA>
C31H39FN4O9

> <MOLECULAR_WEIGHT>
630.67

> <EXACT_MASS>
630.270107015

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.34950612958526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]propanamido}-5-fluoro-4-oxopentanoate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.1221502136666675

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.84493198571025

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.501397611639389

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331608380374

> <JCHEM_POLAR_SURFACE_AREA>
189.23

> <JCHEM_REFRACTIVITY>
158.03069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]propanamido}-5-fluoro-4-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259977 (Caspase-1 Inhibitor VI)

HMDB0259977
     RDKit          3D
Caspase-1 Inhibitor VI
 84 85  0  0  0  0  0  0  0  0999 V2000
    8.1267    4.9268    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    3.8119    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692    3.4153   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.0978   -1.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    2.3021   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    1.1183   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    0.1724   -0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -0.4487   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -0.1375    1.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -1.3877   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -2.5841   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -1.7851    0.4083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -1.7590    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.4060   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.1371    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.0606    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.8985    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    0.1331    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -0.6480   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.1948   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -2.6470   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -3.3867   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -4.7367   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -5.4636   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -6.8281   -2.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -4.7654   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -3.3971   -2.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142    0.7980   -0.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    1.3657    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    0.6553    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679    2.7352    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    3.3011    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485    4.7580    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    5.3338   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400    6.6793   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    7.4833    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    6.9036    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1140    5.5691    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -3.4669    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -4.5661    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -3.8959    2.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345    0.4369   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -0.7031   -0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    1.1390    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    0.2669    0.0771 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1516    4.7326    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    5.7785    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    5.0784    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    2.5990   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    1.9237   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    1.3286    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -0.0546   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -0.9097   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -3.0816   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.3164   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -2.1737   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.1055    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -1.3455    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -2.9482   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.9945    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -0.7929   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -0.7271   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -2.8143   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002   -5.2845   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -7.4071   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -5.3316   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.8592   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    1.4274   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9442    3.1009    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1042    2.8061    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    4.6934   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    7.1448   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073    8.5355    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    7.5464    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353    5.0918    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -3.4302    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -4.2314   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -5.2998    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -5.1382    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -4.3883    3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -3.0282    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -4.6835    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    1.4633    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221    1.9966   -0.4754 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 15 39  1  0
 39 40  1  0
 39 41  1  0
  6 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 27 21  1  0
 38 33  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 44 83  1  0
 44 84  1  0
M  END
Download

PDB for HMDB0259977 (Caspase-1 Inhibitor VI)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      21.339 -21.560   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      17.338 -20.790   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337 -23.100   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      17.338 -25.410   0.000  0.00  0.00           F+0
HETATM   23  N   UNK     0      25.340 -20.790   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.674 -23.100   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      29.341 -21.560   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23    4   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   26   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END
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3D PDB for HMDB0259977 (Caspase-1 Inhibitor VI)

COMPND    HMDB0259977
HETATM    1  C1  UNL     1       8.127   4.927   0.892  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.272   3.812   0.569  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.069   3.415  -0.749  1.00  0.00           C  
HETATM    4  O2  UNL     1       7.690   4.098  -1.614  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.208   2.302  -1.100  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.227   1.118  -0.178  1.00  0.00           C  
HETATM    7  N1  UNL     1       5.261   0.172  -0.752  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.225  -0.449  -0.029  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.162  -0.137   1.229  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.240  -1.388  -0.579  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.971  -2.584  -1.180  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.288  -1.785   0.408  1.00  0.00           N  
HETATM   13  C8  UNL     1       0.902  -1.759   0.100  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.542  -1.406  -1.044  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.131  -2.137   1.097  1.00  0.00           C  
HETATM   16  N3  UNL     1      -1.426  -2.061   0.404  1.00  0.00           N  
HETATM   17  C10 UNL     1      -2.171  -0.899   0.342  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.626   0.133   0.934  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.444  -0.648  -0.266  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.756  -1.195  -1.612  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.775  -2.647  -1.791  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.889  -3.387  -1.349  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.006  -4.737  -1.541  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.033  -5.464  -2.186  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.160  -6.828  -2.374  1.00  0.00           O  
HETATM   26  C17 UNL     1      -2.911  -4.765  -2.641  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.820  -3.397  -2.431  1.00  0.00           C  
HETATM   28  N4  UNL     1      -3.714   0.798  -0.355  1.00  0.00           N  
HETATM   29  C19 UNL     1      -4.768   1.366   0.368  1.00  0.00           C  
HETATM   30  O7  UNL     1      -5.491   0.655   1.091  1.00  0.00           O  
HETATM   31  O8  UNL     1      -5.068   2.735   0.324  1.00  0.00           O  
HETATM   32  C20 UNL     1      -6.133   3.301   1.044  1.00  0.00           C  
HETATM   33  C21 UNL     1      -6.148   4.758   0.785  1.00  0.00           C  
HETATM   34  C22 UNL     1      -5.222   5.334  -0.044  1.00  0.00           C  
HETATM   35  C23 UNL     1      -5.240   6.679  -0.279  1.00  0.00           C  
HETATM   36  C24 UNL     1      -6.192   7.483   0.317  1.00  0.00           C  
HETATM   37  C25 UNL     1      -7.146   6.904   1.168  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.114   5.569   1.388  1.00  0.00           C  
HETATM   39  C27 UNL     1       0.157  -3.467   1.659  1.00  0.00           C  
HETATM   40  C28 UNL     1       0.162  -4.566   0.609  1.00  0.00           C  
HETATM   41  C29 UNL     1      -0.753  -3.896   2.779  1.00  0.00           C  
HETATM   42  C30 UNL     1       7.535   0.437  -0.260  1.00  0.00           C  
HETATM   43  O9  UNL     1       7.658  -0.703  -0.700  1.00  0.00           O  
HETATM   44  C31 UNL     1       8.758   1.139   0.201  1.00  0.00           C  
HETATM   45  F1  UNL     1       9.844   0.267   0.077  1.00  0.00           F  
HETATM   46  H1  UNL     1       9.152   4.733   0.489  1.00  0.00           H  
HETATM   47  H2  UNL     1       7.735   5.778   0.278  1.00  0.00           H  
HETATM   48  H3  UNL     1       8.088   5.078   1.973  1.00  0.00           H  
HETATM   49  H4  UNL     1       5.131   2.599  -1.224  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.477   1.924  -2.137  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.909   1.329   0.848  1.00  0.00           H  
HETATM   52  H7  UNL     1       5.342  -0.055  -1.782  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.705  -0.910  -1.448  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.280  -3.082  -1.906  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.236  -3.316  -0.422  1.00  0.00           H  
HETATM   56  H11 UNL     1       4.829  -2.174  -1.724  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.559  -2.105   1.381  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.169  -1.345   1.881  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.726  -2.948  -0.017  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.291  -0.995   0.455  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.991  -0.793  -2.351  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.713  -0.727  -2.008  1.00  0.00           H  
HETATM   63  H18 UNL     1      -5.670  -2.814  -0.825  1.00  0.00           H  
HETATM   64  H19 UNL     1      -5.900  -5.284  -1.187  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.490  -7.407  -2.833  1.00  0.00           H  
HETATM   66  H21 UNL     1      -2.153  -5.332  -3.145  1.00  0.00           H  
HETATM   67  H22 UNL     1      -1.936  -2.859  -2.800  1.00  0.00           H  
HETATM   68  H23 UNL     1      -3.125   1.427  -0.954  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.944   3.101   2.135  1.00  0.00           H  
HETATM   70  H25 UNL     1      -7.104   2.806   0.732  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.464   4.693  -0.521  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.502   7.145  -0.938  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.207   8.536   0.129  1.00  0.00           H  
HETATM   74  H29 UNL     1      -7.893   7.546   1.633  1.00  0.00           H  
HETATM   75  H30 UNL     1      -7.835   5.092   2.042  1.00  0.00           H  
HETATM   76  H31 UNL     1       1.203  -3.430   2.083  1.00  0.00           H  
HETATM   77  H32 UNL     1       0.402  -4.231  -0.399  1.00  0.00           H  
HETATM   78  H33 UNL     1       0.934  -5.300   0.903  1.00  0.00           H  
HETATM   79  H34 UNL     1      -0.801  -5.138   0.604  1.00  0.00           H  
HETATM   80  H35 UNL     1      -0.140  -4.388   3.587  1.00  0.00           H  
HETATM   81  H36 UNL     1      -1.261  -3.028   3.272  1.00  0.00           H  
HETATM   82  H37 UNL     1      -1.462  -4.684   2.449  1.00  0.00           H  
HETATM   83  H38 UNL     1       8.617   1.463   1.240  1.00  0.00           H  
HETATM   84  H39 UNL     1       9.022   1.997  -0.475  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   49   50
CONECT    6    7   42   51
CONECT    7    8   52
CONECT    8    9    9   10
CONECT   10   11   12   53
CONECT   11   54   55   56
CONECT   12   13   57
CONECT   13   14   14   15
CONECT   15   16   39   58
CONECT   16   17   59
CONECT   17   18   18   19
CONECT   19   20   28   60
CONECT   20   21   61   62
CONECT   21   22   22   27
CONECT   22   23   63
CONECT   23   24   24   64
CONECT   24   25   26
CONECT   25   65
CONECT   26   27   27   66
CONECT   27   67
CONECT   28   29   68
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   69   70
CONECT   33   34   34   38
CONECT   34   35   71
CONECT   35   36   36   72
CONECT   36   37   73
CONECT   37   38   38   74
CONECT   38   75
CONECT   39   40   41   76
CONECT   40   77   78   79
CONECT   41   80   81   82
CONECT   42   43   43   44
CONECT   44   45   83   84
END
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SMILES for HMDB0259977 (Caspase-1 Inhibitor VI)

COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)OCC1=CC=CC=C1)C(C)C)C(=O)CF
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INCHI for HMDB0259977 (Caspase-1 Inhibitor VI)

InChI=1S/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-N-{1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)-C-hydroxycarbonimidoyl]ethyl}-3-methylbutanimidateHMDB
Chemical FormulaC31H39FN4O9
Average Molecular Weight630.67
Monoisotopic Molecular Weight630.270107015
IUPAC Namemethyl 3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]propanamido}-5-fluoro-4-oxopentanoate
Traditional Namemethyl 3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]propanamido}-5-fluoro-4-oxopentanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)OCC1=CC=CC=C1)C(C)C)C(=O)CF
InChI Identifier
InChI=1S/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)
InChI KeyMVPQJUFFTWWKBT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Beta amino acid or derivatives
  • Benzyloxycarbonyl
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Gamma-keto acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid methyl ester
  • Phenol
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Keto acid
  • Fatty amide
  • Monocyclic benzene moiety
  • Alpha-haloketone
  • Methyl ester
  • Carbamic acid ester
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID57261763
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44134608
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 ]