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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:02:02 UTC

Update Date

2021-09-26 23:16:26 UTC

HMDB ID

HMDB0259088

Secondary Accession Numbers

None

Metabolite Identification

Common Name

tigemonam

Description

tigemonam belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring. Based on a literature review a significant number of articles have been published on tigemonam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tigemonam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically tigemonam 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


  Mrv1652309112123022D          

 28 29  0  0  0  0            999 V2000
   -1.8452   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -2.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -2.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -3.2422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -3.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -2.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -2.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -3.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -2.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.4415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -1.3610    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

HMDB0259088
     RDKit          3D
tigemonam
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.1110   -1.1533    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    0.2368   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    0.3349   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.7913    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6702    0.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.0225    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.5259    2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -0.1845    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    0.3210   -0.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    0.5671   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    1.1808   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306    1.0173   -3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    1.5340   -3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    0.3304   -4.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.9880    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.3047    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -2.1801    2.1857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -2.0762    3.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -2.5802    4.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -1.3898    2.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    2.0684    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.2842    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.3010    0.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.5131    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.2594   -0.4368 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8016   -0.1823   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    2.1018   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    1.7946   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.6244    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -1.7168   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -1.0060    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.3737   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.0950   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.2457   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    0.4460    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.0570   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    2.2967   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    0.8552   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.5449   -5.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -1.0892   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -2.7157    5.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -2.8166    4.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    1.1171   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23  2  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 28 43  1  0
M  END


  Mrv1652309112123022D          

 28 29  0  0  0  0            999 V2000
   -1.8452   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -2.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -2.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -3.2422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -3.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -2.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -2.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -3.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -2.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.4415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -1.3610    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259088

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(NC(=O)C(=NOCC(O)=O)C2=CSC(N)=N2)C(=O)N1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)

> <INCHI_KEY>
VAMSVIZLXJOLHZ-UHFFFAOYSA-N

> <FORMULA>
C12H15N5O9S2

> <MOLECULAR_WEIGHT>
437.4

> <EXACT_MASS>
437.031119431

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.75986503780204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(2-amino-1,3-thiazol-4-yl)({[2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]carbamoyl})methylidene]amino}oxy)acetic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.49910139092202

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.096159475518956

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.373168248119274

> <JCHEM_PKA_STRONGEST_BASIC>
3.0739982360712665

> <JCHEM_POLAR_SURFACE_AREA>
210.80999999999997

> <JCHEM_REFRACTIVITY>
89.76650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2-amino-1,3-thiazol-4-yl)({[2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]carbamoyl})methylidene]amino}oxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259088
     RDKit          3D
tigemonam
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.1110   -1.1533    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    0.2368   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    0.3349   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.7913    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6702    0.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.0225    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.5259    2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -0.1845    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    0.3210   -0.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    0.5671   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    1.1808   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306    1.0173   -3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    1.5340   -3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    0.3304   -4.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.9880    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.3047    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -2.1801    2.1857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -2.0762    3.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -2.5802    4.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -1.3898    2.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    2.0684    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.2842    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.3010    0.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.5131    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.2594   -0.4368 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8016   -0.1823   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    2.1018   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    1.7946   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.6244    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -1.7168   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -1.0060    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.3737   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.0950   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.2457   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    0.4460    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.0570   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    2.2967   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    0.8552   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.5449   -5.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -1.0892   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -2.7157    5.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -2.8166    4.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    1.1171   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23  2  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 28 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      -3.444  -2.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.355  -3.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.266  -4.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.355  -5.807   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.355  -7.347   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.444  -4.718   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -4.984  -4.718   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -5.754  -6.052   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -6.524  -7.386   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.421  -6.822   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.088  -5.282   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.274  -4.718   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.044  -6.052   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.274  -7.386   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.584  -6.052   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.354  -7.386   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       4.894  -7.386   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.664  -6.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.204  -6.052   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.974  -4.718   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.974  -7.386   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.354  -4.718   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.727  -3.312   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       3.872  -2.281   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       5.205  -3.051   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.885  -4.557   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.612  -2.425   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.266  -2.541   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   28                                             
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0259088
HETATM    1  C1  UNL     1       3.111  -1.153   0.425  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.741   0.237  -0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.533   0.335  -1.565  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.603   0.791   0.751  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.289   0.670   0.194  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.691  -0.022   0.948  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.450  -0.526   2.065  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.088  -0.185   0.435  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.369   0.321  -0.661  1.00  0.00           N  
HETATM   10  O2  UNL     1      -3.188   0.567  -1.591  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.388   1.181  -1.837  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.731   1.017  -3.299  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.801   1.534  -3.686  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.886   0.330  -4.128  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.019  -0.988   1.283  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.273  -1.305   0.828  1.00  0.00           C  
HETATM   17  S1  UNL     1      -4.899  -2.180   2.186  1.00  0.00           S  
HETATM   18  C11 UNL     1      -3.541  -2.076   3.206  1.00  0.00           C  
HETATM   19  N3  UNL     1      -3.320  -2.580   4.525  1.00  0.00           N  
HETATM   20  N4  UNL     1      -2.690  -1.390   2.470  1.00  0.00           N  
HETATM   21  C12 UNL     1       2.316   2.068   0.519  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.093   3.284   0.383  1.00  0.00           O  
HETATM   23  N5  UNL     1       3.512   1.301   0.504  1.00  0.00           N  
HETATM   24  O6  UNL     1       4.774   1.513   0.893  1.00  0.00           O  
HETATM   25  S2  UNL     1       5.764   1.259  -0.437  1.00  0.00           S  
HETATM   26  O7  UNL     1       5.802  -0.182  -0.812  1.00  0.00           O  
HETATM   27  O8  UNL     1       5.299   2.102  -1.617  1.00  0.00           O  
HETATM   28  O9  UNL     1       7.337   1.795  -0.120  1.00  0.00           O  
HETATM   29  H1  UNL     1       2.177  -1.624   0.807  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.547  -1.717  -0.401  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.842  -1.006   1.242  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.668   1.374  -1.895  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.566  -0.095  -1.902  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.363  -0.246  -2.064  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.738   0.446   1.778  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.018   1.057  -0.725  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.363   2.297  -1.702  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.254   0.855  -1.241  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.786   0.545  -5.102  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.761  -1.089  -0.121  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.155  -2.716   5.128  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.388  -2.817   4.913  1.00  0.00           H  
HETATM   43  H15 UNL     1       7.946   1.117  -0.485  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   23
CONECT    3   32   33   34
CONECT    4    5   21   35
CONECT    5    6   36
CONECT    6    7    7    8
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   11
CONECT   11   12   37   38
CONECT   12   13   13   14
CONECT   14   39
CONECT   15   16   16   20
CONECT   16   17   40
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   41   42
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   43
END

HMDB0259088
     RDKit          3D
tigemonam
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.1110   -1.1533    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    0.2368   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    0.3349   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.7913    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6702    0.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.0225    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.5259    2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -0.1845    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    0.3210   -0.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    0.5671   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    1.1808   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306    1.0173   -3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    1.5340   -3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    0.3304   -4.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.9880    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.3047    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -2.1801    2.1857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -2.0762    3.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -2.5802    4.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -1.3898    2.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    2.0684    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.2842    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.3010    0.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.5131    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.2594   -0.4368 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8016   -0.1823   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    2.1018   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    1.7946   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.6244    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -1.7168   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -1.0060    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.3737   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.0950   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.2457   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    0.4460    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.0570   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    2.2967   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    0.8552   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.5449   -5.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -1.0892   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -2.7157    5.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -2.8166    4.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    1.1171   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23  2  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 28 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[({[2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]carbamoyl}(2-imino-2,3-dihydro-1,3-thiazol-4-yl)methylidene)amino]oxy}acetate	HMDB
2-{[({[2,2-dimethyl-4-oxo-1-(sulphooxy)azetidin-3-yl]carbamoyl}(2-imino-2,3-dihydro-1,3-thiazol-4-yl)methylidene)amino]oxy}acetate	HMDB
2-{[({[2,2-dimethyl-4-oxo-1-(sulphooxy)azetidin-3-yl]carbamoyl}(2-imino-2,3-dihydro-1,3-thiazol-4-yl)methylidene)amino]oxy}acetic acid	HMDB

Chemical Formula

C₁₂H₁₅N₅O₉S₂

Average Molecular Weight

437.4

Monoisotopic Molecular Weight

437.031119431

IUPAC Name

2-({[(2-amino-1,3-thiazol-4-yl)({[2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]carbamoyl})methylidene]amino}oxy)acetic acid

Traditional Name

({[(2-amino-1,3-thiazol-4-yl)({[2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]carbamoyl})methylidene]amino}oxy)acetic acid

CAS Registry Number

Not Available

SMILES

CC1(C)C(NC(=O)C(=NOCC(O)=O)C2=CSC(N)=N2)C(=O)N1OS(O)(=O)=O

InChI Identifier

InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)

InChI Key

VAMSVIZLXJOLHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Monobactams

Alternative Parents

Substituents

Monobactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Azole
Organic sulfuric acid or derivatives
Thiazole
Heteroaromatic compound
Secondary carboxylic acid amide
Isothiourea
Carboxamide group
Azetidine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-0.63	ALOGPS
logP	-2.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.07	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.77 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	194.623	30932474
DeepCCS	[M-H]-	192.265	30932474
DeepCCS	[M-2H]-	226.451	30932474
DeepCCS	[M+Na]+	201.92	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
tigemonam	CC1(C)C(NC(=O)C(=NOCC(O)=O)C2=CSC(N)=N2)C(=O)N1OS(O)(=O)=O	4691.2	Standard polar	33892256
tigemonam	CC1(C)C(NC(=O)C(=NOCC(O)=O)C2=CSC(N)=N2)C(=O)N1OS(O)(=O)=O	2977.1	Standard non polar	33892256
tigemonam	CC1(C)C(NC(=O)C(=NOCC(O)=O)C2=CSC(N)=N2)C(=O)N1OS(O)(=O)=O	3756.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
tigemonam,2TMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3417.6	Semi standard non polar	33892256
tigemonam,2TMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3598.2	Standard non polar	33892256
tigemonam,2TMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	6167.7	Standard polar	33892256
tigemonam,2TMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	3423.1	Semi standard non polar	33892256
tigemonam,2TMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	3529.9	Standard non polar	33892256
tigemonam,2TMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	6153.8	Standard polar	33892256
tigemonam,2TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3338.7	Semi standard non polar	33892256
tigemonam,2TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3550.7	Standard non polar	33892256
tigemonam,2TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	6062.7	Standard polar	33892256
tigemonam,2TMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3512.6	Semi standard non polar	33892256
tigemonam,2TMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3558.8	Standard non polar	33892256
tigemonam,2TMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	5960.3	Standard polar	33892256
tigemonam,2TMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3408.8	Semi standard non polar	33892256
tigemonam,2TMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3557.4	Standard non polar	33892256
tigemonam,2TMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	5932.3	Standard polar	33892256
tigemonam,2TMS,isomer #6	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3433.5	Semi standard non polar	33892256
tigemonam,2TMS,isomer #6	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3511.3	Standard non polar	33892256
tigemonam,2TMS,isomer #6	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	5916.8	Standard polar	33892256
tigemonam,2TMS,isomer #7	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	3444.3	Semi standard non polar	33892256
tigemonam,2TMS,isomer #7	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	3615.5	Standard non polar	33892256
tigemonam,2TMS,isomer #7	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	6064.0	Standard polar	33892256
tigemonam,3TMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3422.6	Semi standard non polar	33892256
tigemonam,3TMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3697.2	Standard non polar	33892256
tigemonam,3TMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	5584.1	Standard polar	33892256
tigemonam,3TMS,isomer #2	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3289.7	Semi standard non polar	33892256
tigemonam,3TMS,isomer #2	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3724.3	Standard non polar	33892256
tigemonam,3TMS,isomer #2	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	5637.0	Standard polar	33892256
tigemonam,3TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3363.2	Semi standard non polar	33892256
tigemonam,3TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3652.1	Standard non polar	33892256
tigemonam,3TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	5457.1	Standard polar	33892256
tigemonam,3TMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	3391.3	Semi standard non polar	33892256
tigemonam,3TMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	3745.8	Standard non polar	33892256
tigemonam,3TMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	5614.2	Standard polar	33892256
tigemonam,3TMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3423.3	Semi standard non polar	33892256
tigemonam,3TMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3688.8	Standard non polar	33892256
tigemonam,3TMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	5298.3	Standard polar	33892256
tigemonam,3TMS,isomer #6	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3453.9	Semi standard non polar	33892256
tigemonam,3TMS,isomer #6	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3757.3	Standard non polar	33892256
tigemonam,3TMS,isomer #6	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	5483.6	Standard polar	33892256
tigemonam,3TMS,isomer #7	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3384.0	Semi standard non polar	33892256
tigemonam,3TMS,isomer #7	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3736.6	Standard non polar	33892256
tigemonam,3TMS,isomer #7	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	5347.6	Standard polar	33892256
tigemonam,4TMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3366.9	Semi standard non polar	33892256
tigemonam,4TMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3840.4	Standard non polar	33892256
tigemonam,4TMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	4965.7	Standard polar	33892256
tigemonam,4TMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3394.4	Semi standard non polar	33892256
tigemonam,4TMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3898.6	Standard non polar	33892256
tigemonam,4TMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	5151.4	Standard polar	33892256
tigemonam,4TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3355.9	Semi standard non polar	33892256
tigemonam,4TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	3864.1	Standard non polar	33892256
tigemonam,4TMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O	4950.4	Standard polar	33892256
tigemonam,4TMS,isomer #4	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3400.8	Semi standard non polar	33892256
tigemonam,4TMS,isomer #4	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3893.2	Standard non polar	33892256
tigemonam,4TMS,isomer #4	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	4860.9	Standard polar	33892256
tigemonam,5TMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	3369.4	Semi standard non polar	33892256
tigemonam,5TMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	4026.3	Standard non polar	33892256
tigemonam,5TMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C	4589.3	Standard polar	33892256
tigemonam,2TBDMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3825.8	Semi standard non polar	33892256
tigemonam,2TBDMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4159.1	Standard non polar	33892256
tigemonam,2TBDMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5978.6	Standard polar	33892256
tigemonam,2TBDMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	3852.7	Semi standard non polar	33892256
tigemonam,2TBDMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	4124.0	Standard non polar	33892256
tigemonam,2TBDMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	5874.8	Standard polar	33892256
tigemonam,2TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	3770.4	Semi standard non polar	33892256
tigemonam,2TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	4116.5	Standard non polar	33892256
tigemonam,2TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	5850.0	Standard polar	33892256
tigemonam,2TBDMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3913.1	Semi standard non polar	33892256
tigemonam,2TBDMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4121.5	Standard non polar	33892256
tigemonam,2TBDMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5762.3	Standard polar	33892256
tigemonam,2TBDMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3817.3	Semi standard non polar	33892256
tigemonam,2TBDMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4090.9	Standard non polar	33892256
tigemonam,2TBDMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5739.4	Standard polar	33892256
tigemonam,2TBDMS,isomer #6	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	3841.0	Semi standard non polar	33892256
tigemonam,2TBDMS,isomer #6	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	4085.5	Standard non polar	33892256
tigemonam,2TBDMS,isomer #6	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	5641.9	Standard polar	33892256
tigemonam,2TBDMS,isomer #7	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	3874.7	Semi standard non polar	33892256
tigemonam,2TBDMS,isomer #7	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	4137.8	Standard non polar	33892256
tigemonam,2TBDMS,isomer #7	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	5796.5	Standard polar	33892256
tigemonam,3TBDMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4035.9	Semi standard non polar	33892256
tigemonam,3TBDMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4547.7	Standard non polar	33892256
tigemonam,3TBDMS,isomer #1	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5422.1	Standard polar	33892256
tigemonam,3TBDMS,isomer #2	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3907.8	Semi standard non polar	33892256
tigemonam,3TBDMS,isomer #2	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4529.7	Standard non polar	33892256
tigemonam,3TBDMS,isomer #2	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5475.0	Standard polar	33892256
tigemonam,3TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	3982.1	Semi standard non polar	33892256
tigemonam,3TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	4495.1	Standard non polar	33892256
tigemonam,3TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	5266.7	Standard polar	33892256
tigemonam,3TBDMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	4015.3	Semi standard non polar	33892256
tigemonam,3TBDMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	4534.4	Standard non polar	33892256
tigemonam,3TBDMS,isomer #4	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O	5385.9	Standard polar	33892256
tigemonam,3TBDMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4034.8	Semi standard non polar	33892256
tigemonam,3TBDMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4507.1	Standard non polar	33892256
tigemonam,3TBDMS,isomer #5	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5182.4	Standard polar	33892256
tigemonam,3TBDMS,isomer #6	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4048.0	Semi standard non polar	33892256
tigemonam,3TBDMS,isomer #6	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4538.3	Standard non polar	33892256
tigemonam,3TBDMS,isomer #6	CC1(C)C(NC(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5313.9	Standard polar	33892256
tigemonam,3TBDMS,isomer #7	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	3995.6	Semi standard non polar	33892256
tigemonam,3TBDMS,isomer #7	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	4509.9	Standard non polar	33892256
tigemonam,3TBDMS,isomer #7	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	5168.3	Standard polar	33892256
tigemonam,4TBDMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4167.9	Semi standard non polar	33892256
tigemonam,4TBDMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4891.0	Standard non polar	33892256
tigemonam,4TBDMS,isomer #1	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4941.9	Standard polar	33892256
tigemonam,4TBDMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4184.3	Semi standard non polar	33892256
tigemonam,4TBDMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4918.7	Standard non polar	33892256
tigemonam,4TBDMS,isomer #2	CC1(C)C(NC(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5059.6	Standard polar	33892256
tigemonam,4TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	4148.7	Semi standard non polar	33892256
tigemonam,4TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	4819.5	Standard non polar	33892256
tigemonam,4TBDMS,isomer #3	CC1(C)C(N(C(=O)C(=NOCC(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O	4866.2	Standard polar	33892256
tigemonam,4TBDMS,isomer #4	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4185.7	Semi standard non polar	33892256
tigemonam,4TBDMS,isomer #4	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4887.3	Standard non polar	33892256
tigemonam,4TBDMS,isomer #4	CC1(C)C(N(C(=O)C(=NOCC(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4832.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9262100000-9ee9cfbcc8c87ce45f99	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tigemonam GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	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

95682216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tigemonam

METLIN ID

Not Available

PubChem Compound

59717

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 tigemonam (HMDB0259088)

MOL for HMDB0259088 (tigemonam)

3D MOL for HMDB0259088 (tigemonam)

3D SDF for HMDB0259088 (tigemonam)

3D-SDF for HMDB0259088 (tigemonam)

PDB for HMDB0259088 (tigemonam)

3D PDB for HMDB0259088 (tigemonam)

SMILES for HMDB0259088 (tigemonam)

INCHI for HMDB0259088 (tigemonam)

Structure for HMDB0259088 (tigemonam)

3D Structure for HMDB0259088 (tigemonam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra