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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:21:12 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254166

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lorzafone

Description

Lorzafone, also known as 2-cbcmgga, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Lorzafone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lorzafone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lorzafone 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

  Mrv1652309112115212D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0254166
     RDKit          3D
LORZAFONE
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.1877   -3.3860   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1491   -0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -2.2551    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -3.4766    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.3073    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.0040    1.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.3687    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -0.5535    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.7889    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    1.8675   -0.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.9908   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -0.7529   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.3545   -2.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.2635   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    2.7088   -3.3990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.0516   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.0729   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.2455    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.9072    1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.3558    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.4961   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823    1.0575   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    1.4598    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    1.3203    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.7650    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.5572    3.2529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -4.0346    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -3.8712   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -3.1518   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.7746    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.2719    3.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.8112    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    2.2925   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    2.3233    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    0.9396   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    2.6159   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -1.4731   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    0.5640   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    1.8047   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.1644   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.1911   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    1.9028    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    1.6456    2.7796 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
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 17 11  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END

  Mrv1652309112115212D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254166

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(=O)CNC(=O)CN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)

> <INCHI_KEY>
RCPMGOCZIHMTRD-UHFFFAOYSA-N

> <FORMULA>
C18H17Cl2N3O3

> <MOLECULAR_WEIGHT>
394.25

> <EXACT_MASS>
393.0646968

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42217601113856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-({[4-chloro-2-(2-chlorobenzoyl)phenyl](methyl)carbamoyl}methyl)acetamide

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.7130515596666664

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.602192882773558

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.72118279110425

> <JCHEM_PKA_STRONGEST_BASIC>
7.638765182461797

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
100.38519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-({[4-chloro-2-(2-chlorobenzoyl)phenyl](methyl)carbamoyl}methyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254166
     RDKit          3D
LORZAFONE
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.1877   -3.3860   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1491   -0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -2.2551    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -3.4766    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.3073    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.0040    1.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.3687    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -0.5535    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.7889    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    1.8675   -0.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.9908   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -0.7529   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.3545   -2.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.2635   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    2.7088   -3.3990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.0516   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.0729   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.2455    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.9072    1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.3558    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.4961   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823    1.0575   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    1.4598    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    1.3203    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.7650    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.5572    3.2529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -4.0346    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -3.8712   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -3.1518   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.7746    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.2719    3.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.8112    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    2.2925   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    2.3233    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    0.9396   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    2.6159   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -1.4731   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    0.5640   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    1.8047   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.1644   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.1911   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    1.9028    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    1.6456    2.7796 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
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 17 11  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.000  -0.000   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -2.667  -1.540   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.002  -6.160   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0254166
HETATM    1  C1  UNL     1       0.188  -3.386  -0.676  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.714  -2.149  -0.047  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.309  -2.255   1.200  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.228  -3.477   1.722  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.999  -1.307   2.059  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.258   0.004   1.634  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.139   0.369   0.589  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.757  -0.553   0.001  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.318   1.789   0.214  1.00  0.00           C  
HETATM   10  N3  UNL     1       4.274   1.867  -0.879  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.534  -0.991  -0.833  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.346  -0.753  -1.951  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.172   0.355  -2.729  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.186   1.264  -2.422  1.00  0.00           C  
HETATM   15 CL1  UNL     1      -0.072   2.709  -3.399  1.00  0.00          CL  
HETATM   16  C10 UNL     1      -0.617   1.052  -1.337  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.467  -0.073  -0.520  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.374  -0.245   0.583  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.062  -0.907   1.582  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.708   0.356   0.570  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.419   0.496  -0.612  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.682   1.057  -0.564  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.202   1.460   0.638  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.495   1.320   1.817  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.235   0.765   1.798  1.00  0.00           C  
HETATM   26 CL2  UNL     1      -2.283   0.557   3.253  1.00  0.00          CL  
HETATM   27  H1  UNL     1      -0.168  -4.035   0.161  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.036  -3.871  -1.156  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.656  -3.152  -1.343  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.989  -1.775   2.334  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.478  -1.272   3.079  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.759   0.811   2.122  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.373   2.292  -0.052  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.798   2.323   1.086  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.413   0.940  -1.350  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.042   2.616  -1.570  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.118  -1.473  -2.184  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.797   0.564  -3.612  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.392   1.805  -1.111  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.006   0.164  -1.578  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.280   1.191  -1.454  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.189   1.903   0.708  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.919   1.646   2.780  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   11
CONECT    3    4    4    5
CONECT    5    6   30   31
CONECT    6    7   32
CONECT    7    8    8    9
CONECT    9   10   33   34
CONECT   10   35   36
CONECT   11   12   12   17
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   16
CONECT   16   17   17   39
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   25
CONECT   21   22   40
CONECT   22   23   23   41
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26
END

HMDB0254166
     RDKit          3D
LORZAFONE
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.1877   -3.3860   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1491   -0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -2.2551    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -3.4766    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.3073    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.0040    1.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.3687    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -0.5535    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.7889    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    1.8675   -0.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.9908   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -0.7529   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.3545   -2.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.2635   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    2.7088   -3.3990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.0516   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.0729   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.2455    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.9072    1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.3558    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.4961   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823    1.0575   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    1.4598    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    1.3203    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.7650    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.5572    3.2529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -4.0346    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -3.8712   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -3.1518   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.7746    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.2719    3.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.8112    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    2.2925   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    2.3233    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    0.9396   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    2.6159   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -1.4731   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    0.5640   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    1.8047   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.1644   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.1911   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    1.9028    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    1.6456    2.7796 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
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 17 11  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Chlorobenzoyl)-4-chloro-N-methyl-n'-glycylglycinanilide	HMDB
2-(2-Chlorobenzoyl)-4-chloro-N-methyl-n'-glycylglycinanilide monooxalate	HMDB
2-CBCMGGA	HMDB
2-O-Chlorobenzoyl-4-chloro-N-methyl-n'-glycyl-glycinanilide	HMDB
4-Chloro-2-(O-chlorobenzoyl)-N-methyl-N(alpha)-glycylglycinanilide	HMDB
Peptido-aminobenzophenone	HMDB

Chemical Formula

C₁₈H₁₇Cl₂N₃O₃

Average Molecular Weight

394.25

Monoisotopic Molecular Weight

393.0646968

IUPAC Name

2-amino-N-({[4-chloro-2-(2-chlorobenzoyl)phenyl](methyl)carbamoyl}methyl)acetamide

Traditional Name

2-amino-N-({[4-chloro-2-(2-chlorobenzoyl)phenyl](methyl)carbamoyl}methyl)acetamide

CAS Registry Number

Not Available

SMILES

CN(C(=O)CNC(=O)CN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)

InChI Key

RCPMGOCZIHMTRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Benzophenone
Aryl-phenylketone
Diphenylmethane
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Anilide
Benzoyl
Aryl ketone
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Vinylogous halide
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Secondary carboxylic acid amide
Organonitrogen compound
Primary amine
Amine
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organohalogen compound
Organochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.11	ALOGPS
logP	1.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	7.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.39 m³·mol⁻¹	ChemAxon
Polarizability	37.42 Å³	ChemAxon
Number of Rings	2	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]+	182.089	30932474
DeepCCS	[M-H]-	179.731	30932474
DeepCCS	[M-2H]-	213.857	30932474
DeepCCS	[M+Na]+	189.084	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.4	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LORZAFONE	CN(C(=O)CNC(=O)CN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	4335.7	Standard polar	33892256
LORZAFONE	CN(C(=O)CNC(=O)CN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	2721.4	Standard non polar	33892256
LORZAFONE	CN(C(=O)CNC(=O)CN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	3246.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
LORZAFONE,1TMS,isomer #1	CN(C(=O)CNC(=O)CN[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3258.0	Semi standard non polar	33892256
LORZAFONE,1TMS,isomer #1	CN(C(=O)CNC(=O)CN[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	2925.2	Standard non polar	33892256
LORZAFONE,1TMS,isomer #1	CN(C(=O)CNC(=O)CN[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4481.3	Standard polar	33892256
LORZAFONE,1TMS,isomer #2	CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3161.9	Semi standard non polar	33892256
LORZAFONE,1TMS,isomer #2	CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	2931.4	Standard non polar	33892256
LORZAFONE,1TMS,isomer #2	CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4695.0	Standard polar	33892256
LORZAFONE,2TMS,isomer #1	CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3178.5	Semi standard non polar	33892256
LORZAFONE,2TMS,isomer #1	CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3024.0	Standard non polar	33892256
LORZAFONE,2TMS,isomer #1	CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4061.8	Standard polar	33892256
LORZAFONE,2TMS,isomer #2	CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3285.8	Semi standard non polar	33892256
LORZAFONE,2TMS,isomer #2	CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3110.7	Standard non polar	33892256
LORZAFONE,2TMS,isomer #2	CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4162.0	Standard polar	33892256
LORZAFONE,3TMS,isomer #1	CN(C(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3299.5	Semi standard non polar	33892256
LORZAFONE,3TMS,isomer #1	CN(C(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3175.7	Standard non polar	33892256
LORZAFONE,3TMS,isomer #1	CN(C(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3842.7	Standard polar	33892256
LORZAFONE,1TBDMS,isomer #1	CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3418.9	Semi standard non polar	33892256
LORZAFONE,1TBDMS,isomer #1	CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3151.6	Standard non polar	33892256
LORZAFONE,1TBDMS,isomer #1	CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4440.9	Standard polar	33892256
LORZAFONE,1TBDMS,isomer #2	CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3405.2	Semi standard non polar	33892256
LORZAFONE,1TBDMS,isomer #2	CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3108.3	Standard non polar	33892256
LORZAFONE,1TBDMS,isomer #2	CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4629.0	Standard polar	33892256
LORZAFONE,2TBDMS,isomer #1	CN(C(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3594.5	Semi standard non polar	33892256
LORZAFONE,2TBDMS,isomer #1	CN(C(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3397.8	Standard non polar	33892256
LORZAFONE,2TBDMS,isomer #1	CN(C(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4109.5	Standard polar	33892256
LORZAFONE,2TBDMS,isomer #2	CN(C(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3746.5	Semi standard non polar	33892256
LORZAFONE,2TBDMS,isomer #2	CN(C(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3463.5	Standard non polar	33892256
LORZAFONE,2TBDMS,isomer #2	CN(C(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4136.7	Standard polar	33892256
LORZAFONE,3TBDMS,isomer #1	CN(C(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3942.2	Semi standard non polar	33892256
LORZAFONE,3TBDMS,isomer #1	CN(C(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3648.3	Standard non polar	33892256
LORZAFONE,3TBDMS,isomer #1	CN(C(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3957.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lorzafone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-9213000000-12f0f6b90fa90e86e694	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorzafone 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 - Lorzafone 10V, Positive-QTOF	splash10-0016-0039000000-70971f0479974a9b5b14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorzafone 20V, Positive-QTOF	splash10-0080-0249000000-aa0c776dbbce46303383	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorzafone 40V, Positive-QTOF	splash10-05po-4971000000-dce5e0290b1eb81fa20b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorzafone 10V, Negative-QTOF	splash10-0006-4029000000-3074c61d6125f4cefc6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorzafone 20V, Negative-QTOF	splash10-001i-9000000000-28a467f933e18054a30e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorzafone 40V, Negative-QTOF	splash10-001i-9000000000-4e261d41378d0f9ed212	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

49463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54760

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 Lorzafone (HMDB0254166)

MOL for HMDB0254166 (Lorzafone)

3D MOL for HMDB0254166 (Lorzafone)

3D SDF for HMDB0254166 (Lorzafone)

3D-SDF for HMDB0254166 (Lorzafone)

PDB for HMDB0254166 (Lorzafone)

3D PDB for HMDB0254166 (Lorzafone)

SMILES for HMDB0254166 (Lorzafone)

INCHI for HMDB0254166 (Lorzafone)

Structure for HMDB0254166 (Lorzafone)

3D Structure for HMDB0254166 (Lorzafone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra