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Showing metabocard for 2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)- (HMDB0249315)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:49:21 UTC
Update Date2021-09-26 23:00:04 UTC
HMDB IDHMDB0249315
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-
Description2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)- 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 very few articles have been published on 2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2s,3r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)- 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249315 (2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-)

  Mrv1652309112105492D          

 30 31  0  0  0  0            999 V2000
   -3.0671    6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    6.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    5.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    6.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    5.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    4.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    3.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    2.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6486   -1.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    3.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249315 (2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-)

HMDB0249315
     RDKit          3D
2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,...
 61 62  0  0  0  0  0  0  0  0999 V2000
   -6.1409   -1.5008    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.1621    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0500    0.7563    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505   -0.3601    2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    0.4403    0.4641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    0.7504   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    0.5008   -1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.3457   -1.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    1.6580   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    1.7277   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    0.7022   -1.8002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.3831   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.1844   -2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.7031   -0.6176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.3245    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.1075    1.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.6894    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -1.2756    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659   -1.5890    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -0.3061    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    0.6147    1.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.8769    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216    0.2972    1.8191 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    1.7768    3.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -1.7824   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.2061   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -3.2993   -1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.3903   -2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.8368   -2.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    1.6598   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -1.3329   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3668    0.3033    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    0.6539    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7918    2.7376   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    1.8189   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    0.1186   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.6315    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -2.2044    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -1.9536    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -2.2983    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7047   -0.5744    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    0.4834    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141   -0.3129    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928    2.4015    3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    1.7960    4.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -2.5315    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -1.5659   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -0.2038   -3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877    1.2600   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    2.7391   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.5721   -3.2371 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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 30  8  1  0
 25 14  1  0
  1 31  1  0
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  1 33  1  0
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  3 35  1  0
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  4 37  1  0
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 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
M  END
Download

3D SDF for HMDB0249315 (2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-)

  Mrv1652309112105492D          

 30 31  0  0  0  0            999 V2000
   -3.0671    6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    6.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    5.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    6.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    5.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    4.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    3.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3508    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    2.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6486    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -1.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    3.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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 17 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249315

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCN=C(N)N)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)

> <INCHI_KEY>
MFTQITSPGQORDA-UHFFFAOYSA-N

> <FORMULA>
C18H31N7O5

> <MOLECULAR_WEIGHT>
425.49

> <EXACT_MASS>
425.238667126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.01485583999113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-{3-[(diaminomethylidene)amino]propyl}-4-oxoazetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-3.2019790596497333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.80277732299183

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.329629851014413

> <JCHEM_PKA_STRONGEST_BASIC>
11.26980185806608

> <JCHEM_POLAR_SURFACE_AREA>
174.66

> <JCHEM_REFRACTIVITY>
106.85359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-{3-[(diaminomethylidene)amino]propyl}-4-oxoazetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249315 (2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-)

HMDB0249315
     RDKit          3D
2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,...
 61 62  0  0  0  0  0  0  0  0999 V2000
   -6.1409   -1.5008    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.1621    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0500    0.7563    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505   -0.3601    2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    0.4403    0.4641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    0.7504   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    0.5008   -1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.3457   -1.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    1.6580   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    1.7277   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    0.7022   -1.8002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.3831   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.1844   -2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.7031   -0.6176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.3245    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.1075    1.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.6894    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -1.2756    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659   -1.5890    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -0.3061    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    0.6147    1.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.8769    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216    0.2972    1.8191 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    1.7768    3.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -1.7824   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.2061   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -3.2993   -1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.3903   -2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.8368   -2.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    1.6598   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -1.3329   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418   -2.0991    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608   -2.0532    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9270    0.7322    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449    1.7788    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3627    0.4046   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669   -1.4230    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -0.1628    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    0.3033    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    0.6539    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    0.8611    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    2.6502    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    2.7376   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    1.8189   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    0.1186   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.6315    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -2.2044    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -1.9536    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -2.2983    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    0.1410   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -0.5744    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    0.4834    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141   -0.3129    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928    2.4015    3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    1.7960    4.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -2.5315    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -1.5659   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -0.2038   -3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877    1.2600   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    2.7391   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.5721   -3.2371 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 11 29  1  0
 29 30  1  0
 30  8  1  0
 25 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
M  END
Download

PDB for HMDB0249315 (2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-)

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      -5.725  11.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.392  10.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.162   9.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.622  12.207   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.058  10.103   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.724  10.873   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.724  12.413   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.391  10.103   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.943  10.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.277  10.103   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.277   8.563   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.943   7.793   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.391   8.563   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.610   7.793   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.944   8.563   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.610   6.253   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.699   5.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.610   4.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.521   5.164   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.981   5.164   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.610   2.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.944   1.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.944   0.226   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.278  -0.544   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.278  -2.084   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.611  -2.854   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       4.944  -2.854   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.239   5.164   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.009   3.831   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.009   6.498   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   16   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END
Download

3D PDB for HMDB0249315 (2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-)

COMPND    HMDB0249315
HETATM    1  C1  UNL     1      -6.141  -1.501   0.145  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.954  -0.162   0.814  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.050   0.756   0.326  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.050  -0.360   2.320  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.689   0.440   0.464  1.00  0.00           N  
HETATM    6  C5  UNL     1      -4.320   0.750  -0.866  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.114   0.501  -1.833  1.00  0.00           O  
HETATM    8  N2  UNL     1      -3.068   1.346  -1.178  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.108   1.658  -0.101  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.754   1.728  -0.798  1.00  0.00           C  
HETATM   11  N3  UNL     1      -0.652   0.702  -1.800  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.212  -0.383  -1.682  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.225  -1.184  -2.696  1.00  0.00           O  
HETATM   14  N4  UNL     1       1.050  -0.703  -0.618  1.00  0.00           N  
HETATM   15  C9  UNL     1       1.369  -0.325   0.714  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.766   0.108   1.717  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.789  -0.689   0.358  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.562  -1.276   1.479  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.966  -1.589   1.034  1.00  0.00           C  
HETATM   20  C13 UNL     1       5.652  -0.306   0.578  1.00  0.00           C  
HETATM   21  N5  UNL     1       5.676   0.615   1.693  1.00  0.00           N  
HETATM   22  C14 UNL     1       6.802   0.877   2.254  1.00  0.00           C  
HETATM   23  N6  UNL     1       8.022   0.297   1.819  1.00  0.00           N  
HETATM   24  N7  UNL     1       6.869   1.777   3.357  1.00  0.00           N  
HETATM   25  C15 UNL     1       2.044  -1.782  -0.421  1.00  0.00           C  
HETATM   26  C16 UNL     1       2.742  -2.206  -1.634  1.00  0.00           C  
HETATM   27  O4  UNL     1       3.343  -3.299  -1.704  1.00  0.00           O  
HETATM   28  O5  UNL     1       2.754  -1.390  -2.745  1.00  0.00           O  
HETATM   29  C17 UNL     1      -1.520   0.837  -2.949  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.711   1.660  -2.525  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.336  -1.333  -0.928  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.942  -2.099   0.631  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.161  -2.053   0.206  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.927   0.732   1.006  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.645   1.779   0.194  1.00  0.00           H  
HETATM   36  H6  UNL     1      -7.363   0.405  -0.677  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.867  -1.423   2.538  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.131  -0.163   2.573  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.367   0.303   2.864  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.021   0.654   1.230  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.086   0.861   0.666  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.348   2.650   0.269  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.792   2.738  -1.340  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.086   1.819  -0.129  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.201   0.119  -0.237  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.612  -0.632   2.383  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.031  -2.204   1.811  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.593  -1.954   1.886  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.932  -2.298   0.206  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.212   0.141  -0.311  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.705  -0.574   0.285  1.00  0.00           H  
HETATM   52  H22 UNL     1       8.373   0.483   0.871  1.00  0.00           H  
HETATM   53  H23 UNL     1       8.514  -0.313   2.519  1.00  0.00           H  
HETATM   54  H24 UNL     1       7.693   2.402   3.437  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.097   1.796   4.064  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.669  -2.531   0.273  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.337  -1.566  -3.559  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.846  -0.204  -3.236  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.988   1.260  -3.827  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.390   2.739  -2.591  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.557   1.572  -3.237  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    5
CONECT    3   34   35   36
CONECT    4   37   38   39
CONECT    5    6   40
CONECT    6    7    7    8
CONECT    8    9   30
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   29
CONECT   12   13   13   14
CONECT   14   15   25
CONECT   15   16   16   17
CONECT   17   18   25   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   52   53
CONECT   24   54   55
CONECT   25   26   56
CONECT   26   27   27   28
CONECT   28   57
CONECT   29   30   58   59
CONECT   30   60   61
END
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SMILES for HMDB0249315 (2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-)

CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCN=C(N)N)C1=O)C(O)=O
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INCHI for HMDB0249315 (2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-)

InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)
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SynonymsNot Available
Chemical FormulaC18H31N7O5
Average Molecular Weight425.49
Monoisotopic Molecular Weight425.238667126
IUPAC Name1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-{3-[(diaminomethylidene)amino]propyl}-4-oxoazetidine-2-carboxylic acid
Traditional Name1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-{3-[(diaminomethylidene)amino]propyl}-4-oxoazetidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCN=C(N)N)C1=O)C(O)=O
InChI Identifier
InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)
InChI KeyMFTQITSPGQORDA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentMonobactams
Alternative Parents
Substituents
  • Monobactam
  • Alpha-amino acid or derivatives
  • Piperazine-1-carboxamide
  • Azetidinecarboxylic acid
  • N-acyl urea
  • Ureide
  • 1,4-diazinane
  • Piperazine
  • Dicarboximide
  • Azetidine
  • Guanidine
  • Carbonic acid derivative
  • Urea
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19514834
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20715918
PDB IDNot Available
ChEBI ID39568
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]