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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:21:08 UTC

Update Date

2021-09-26 22:58:20 UTC

HMDB ID

HMDB0248182

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aloxistatin

Description

Aloxistatin, also known as E64D inhibitor, belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a small amount of articles have been published on Aloxistatin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aloxistatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aloxistatin 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

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

HMDB0248182
     RDKit          3D
Aloxistatin
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.7622   -1.2726    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -0.7319   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -0.3129   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.2176   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.3450   -2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    0.6417   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    1.8014   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.6297   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.1526   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.5103   -2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    0.3993   -0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -0.0646    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -1.0295    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -2.2723    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -3.0802    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -2.0640    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.0429    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    2.2151    0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.7501    1.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    1.7719    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    2.6748    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    2.0423   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.0150   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268    1.4611   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -0.4034    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -1.7740    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -1.9746   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    0.0966   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.5865   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    0.5068    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.3849   -2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.9472    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.6561   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.2580    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.5132    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.9314    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -2.8938   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -4.1642    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.8889    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -2.1473    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.0967    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.8320    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.2500    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.2878    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    2.3720    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    3.2679    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483    3.4322    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    2.8548   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.1192   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    0.8078   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478    1.4970   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    1.3451   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    0.4588    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074    2.1696    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  8  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

  Mrv1533004241523512D          

 24 24  0  0  0  0            999 V2000
   -1.3480    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -2.2539    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 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
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248182

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)

> <INCHI_KEY>
SRVFFFJZQVENJC-UHFFFAOYSA-N

> <FORMULA>
C17H30N2O5

> <MOLECULAR_WEIGHT>
342.436

> <EXACT_MASS>
342.215472074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.481985226097244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.5808484163333327

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.33084521707385

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.369130812216614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7673534139263243

> <JCHEM_POLAR_SURFACE_AREA>
97.03

> <JCHEM_REFRACTIVITY>
88.33309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248182
     RDKit          3D
Aloxistatin
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.7622   -1.2726    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -0.7319   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -0.3129   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.2176   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.3450   -2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    0.6417   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    1.8014   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.6297   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.1526   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.5103   -2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    0.3993   -0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -0.0646    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -1.0295    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -2.2723    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -3.0802    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -2.0640    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.0429    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    2.2151    0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.7501    1.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    1.7719    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    2.6748    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    2.0423   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.0150   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268    1.4611   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -0.4034    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -1.7740    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -1.9746   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    0.0966   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.5865   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    0.5068    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.3849   -2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.9472    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.6561   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.2580    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.5132    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.9314    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -2.8938   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -4.1642    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.8889    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -2.1473    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.0967    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.8320    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.2500    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.2878    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    2.3720    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    3.2679    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483    3.4322    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    2.8548   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.1192   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    0.8078   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478    1.4970   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    1.3451   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    0.4588    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074    2.1696    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  8  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.516   5.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.183   6.366   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.151   5.596   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.151   4.056   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.485   3.286   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.183   3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.953   1.953   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.723   3.286   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.953   0.413   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.619  -0.357   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -3.286  -0.357   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.286  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.620  -4.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.286  -4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.954  -4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.953  -2.667   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.953  -4.207   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.619  -1.897   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.715  -2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.048  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.382  -2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.716  -1.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.382  -4.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    6                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0248182
HETATM    1  C1  UNL     1       7.762  -1.273   0.194  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.956  -0.732  -0.939  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.651  -0.313  -0.511  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.727   0.218  -1.368  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.030   0.345  -2.581  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.385   0.642  -0.893  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.825   1.801  -1.414  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.267   0.630  -1.912  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.978   0.153  -1.410  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.251  -0.510  -2.199  1.00  0.00           O  
HETATM   11  N1  UNL     1       0.514   0.399  -0.089  1.00  0.00           N  
HETATM   12  C7  UNL     1      -0.750  -0.065   0.408  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.621  -1.030   1.570  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.142  -2.272   1.250  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.476  -3.080   0.134  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.619  -2.064   1.073  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.679   1.043   0.728  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.287   2.215   0.550  1.00  0.00           O  
HETATM   19  N2  UNL     1      -2.968   0.750   1.221  1.00  0.00           N  
HETATM   20  C13 UNL     1      -3.926   1.772   1.555  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.320   2.675   0.441  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.961   2.042  -0.737  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.128   1.015  -1.457  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.327   1.461  -0.435  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.335  -0.403   0.631  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.165  -1.774   0.971  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.534  -1.975  -0.185  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.463   0.097  -1.452  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.752  -1.586  -1.644  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.176   0.507   0.175  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.556   0.385  -2.958  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.117   0.947   0.563  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.288  -0.656  -0.395  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.598  -1.258   2.022  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.030  -0.513   2.386  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.040  -2.931   2.168  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.057  -2.894  -0.845  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.336  -4.164   0.323  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.548  -2.889   0.036  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.966  -2.147   0.031  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.970  -1.097   1.476  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.222  -2.832   1.645  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.229  -0.250   1.350  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.866   1.288   1.917  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.557   2.372   2.437  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.441   3.268   0.099  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.048   3.432   0.853  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.154   2.855  -1.491  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.046   0.119  -0.843  1.00  0.00           H  
HETATM   50  H26 UNL     1      -4.675   0.808  -2.428  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.148   1.497  -1.708  1.00  0.00           H  
HETATM   52  H28 UNL     1      -6.896   1.345  -1.381  1.00  0.00           H  
HETATM   53  H29 UNL     1      -6.251   0.459   0.019  1.00  0.00           H  
HETATM   54  H30 UNL     1      -6.907   2.170   0.190  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   30
CONECT    7    8
CONECT    8    9   31
CONECT    9   10   10   11
CONECT   11   12   32
CONECT   12   13   17   33
CONECT   13   14   34   35
CONECT   14   15   16   36
CONECT   15   37   38   39
CONECT   16   40   41   42
CONECT   17   18   18   19
CONECT   19   20   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   23   24   48
CONECT   23   49   50   51
CONECT   24   52   53   54
END

HMDB0248182
     RDKit          3D
Aloxistatin
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.7622   -1.2726    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -0.7319   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -0.3129   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.2176   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.3450   -2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    0.6417   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    1.8014   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.6297   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.1526   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.5103   -2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    0.3993   -0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -0.0646    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -1.0295    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -2.2723    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -3.0802    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -2.0640    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.0429    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    2.2151    0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.7501    1.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    1.7719    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    2.6748    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    2.0423   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.0150   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268    1.4611   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -0.4034    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -1.7740    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -1.9746   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    0.0966   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.5865   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    0.5068    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.3849   -2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.9472    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.6561   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.2580    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.5132    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.9314    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -2.8938   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -4.1642    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.8889    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -2.1473    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.0967    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.8320    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.2500    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.2878    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    2.3720    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    3.2679    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483    3.4322    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    2.8548   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.1192   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    0.8078   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478    1.4970   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    1.3451   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    0.4588    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074    2.1696    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  8  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3-({4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}carbamoyl)oxirane-2-carboxylic acid	HMDB
Epoxysuccinyl-leucylamide(3-methyl)butane ethyl ester	HMDB
(2S,3S)-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane ethyl ester	HMDB
Protease inhibitor e64d	HMDB
Loxistatin	HMDB
Ethyl 3-(3-methyl-1-(3-methylbutylcarbamoyl)butylcarbamoyl)-2-oxiranecarboxylate	HMDB
e64d Inhibitor	HMDB
Loxistatin, (2S-(2alpha,3beta(r*)))-isomer	HMDB
Ethyl (+)-(2S,3S)-2,3-epoxy-N-((S)-1-(isopentylcarbamoyl)-3-methylbutyl)succinamate	HMDB
Ethyl epoxysuccinyl-leucylamido-3-methylbutane	HMDB
Aloxistatin	MeSH

Chemical Formula

C₁₇H₃₀N₂O₅

Average Molecular Weight

342.436

Monoisotopic Molecular Weight

342.215472074

IUPAC Name

ethyl 3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylate

Traditional Name

ethyl 3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C

InChI Identifier

InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)

InChI Key

SRVFFFJZQVENJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty amide
N-acyl-amine
Fatty acyl
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	1.93	ALOGPS
logP	1.58	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.33 m³·mol⁻¹	ChemAxon
Polarizability	37.48 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
DeepCCS	[M+H]+	184.152	30932474
DeepCCS	[M-H]-	181.794	30932474
DeepCCS	[M-2H]-	215.568	30932474
DeepCCS	[M+Na]+	190.794	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aloxistatin	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C	2920.1	Standard polar	33892256
Aloxistatin	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C	2110.7	Standard non polar	33892256
Aloxistatin	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C	2376.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aloxistatin,1TMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)NCCC(C)C)[Si](C)(C)C	2300.9	Semi standard non polar	33892256
Aloxistatin,1TMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)NCCC(C)C)[Si](C)(C)C	2277.7	Standard non polar	33892256
Aloxistatin,1TMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)NCCC(C)C)[Si](C)(C)C	3017.6	Standard polar	33892256
Aloxistatin,1TMS,isomer #2	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C	2353.7	Semi standard non polar	33892256
Aloxistatin,1TMS,isomer #2	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C	2280.5	Standard non polar	33892256
Aloxistatin,1TMS,isomer #2	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C	3085.9	Standard polar	33892256
Aloxistatin,2TMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C)[Si](C)(C)C	2297.5	Semi standard non polar	33892256
Aloxistatin,2TMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C)[Si](C)(C)C	2366.4	Standard non polar	33892256
Aloxistatin,2TMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C)[Si](C)(C)C	2777.0	Standard polar	33892256
Aloxistatin,1TBDMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)NCCC(C)C)[Si](C)(C)C(C)(C)C	2543.0	Semi standard non polar	33892256
Aloxistatin,1TBDMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)NCCC(C)C)[Si](C)(C)C(C)(C)C	2452.9	Standard non polar	33892256
Aloxistatin,1TBDMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)NCCC(C)C)[Si](C)(C)C(C)(C)C	3081.8	Standard polar	33892256
Aloxistatin,1TBDMS,isomer #2	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C(C)(C)C	2581.5	Semi standard non polar	33892256
Aloxistatin,1TBDMS,isomer #2	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C(C)(C)C	2455.5	Standard non polar	33892256
Aloxistatin,1TBDMS,isomer #2	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C(C)(C)C	3141.0	Standard polar	33892256
Aloxistatin,2TBDMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.7	Semi standard non polar	33892256
Aloxistatin,2TBDMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2723.2	Standard non polar	33892256
Aloxistatin,2TBDMS,isomer #1	CCOC(=O)C1OC1C(=O)N(C(CC(C)C)C(=O)N(CCC(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aloxistatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02du-8690000000-6eabee2778c0f9a6db6a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloxistatin 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 - Aloxistatin 10V, Positive-QTOF	splash10-0006-3019000000-67f53109e6c215f3deb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloxistatin 20V, Positive-QTOF	splash10-00dr-9321000000-0f17e216c10eb55ec18b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloxistatin 40V, Positive-QTOF	splash10-0006-9000000000-896f4b31708e42de7042	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloxistatin 10V, Negative-QTOF	splash10-0006-0049000000-642428688bba68c1ecce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloxistatin 20V, Negative-QTOF	splash10-01cc-8792000000-52b71b9b6eb812f7e3d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloxistatin 40V, Negative-QTOF	splash10-0ku6-9620000000-e303b09002948a9ce982	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3077

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aloxistatin

METLIN ID

Not Available

PubChem Compound

3189

PDB ID

Not Available

ChEBI ID

Not Available

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

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 ]

Showing metabocard for Aloxistatin (HMDB0248182)

MOL for HMDB0248182 (Aloxistatin)

3D MOL for HMDB0248182 (Aloxistatin)

3D SDF for HMDB0248182 (Aloxistatin)

3D-SDF for HMDB0248182 (Aloxistatin)

PDB for HMDB0248182 (Aloxistatin)

3D PDB for HMDB0248182 (Aloxistatin)

SMILES for HMDB0248182 (Aloxistatin)

INCHI for HMDB0248182 (Aloxistatin)

Structure for HMDB0248182 (Aloxistatin)

3D Structure for HMDB0248182 (Aloxistatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra