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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:00:03 UTC

Update Date

2021-09-26 23:07:41 UTC

HMDB ID

HMDB0254007

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lenapenem

Description

Lenapenem belongs to the class of organic compounds known as thienamycins. These are beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain. Based on a literature review very few articles have been published on Lenapenem. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lenapenem is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lenapenem 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

  Mrv1652309112115002D          

 27 29  0  0  0  0            999 V2000
    1.3385   -4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -3.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -4.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -4.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.5425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -3.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -2.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -5.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106   -6.4810    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0254007
     RDKit          3D
Lenapenem
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3496   -2.5580   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -1.1836    0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.6144   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    0.8348   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.9796    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    0.4742    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.2368   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    0.5430    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    1.7282    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    2.2684    0.8855 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    1.1898    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    0.2802    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.0644    2.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.8264    3.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.7899    3.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.3980    1.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.3117    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -2.1611    2.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -0.8191   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355   -0.8820   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.0476    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -2.2068   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    0.4642    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.1915   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.5538   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.1970   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    0.8123   -1.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -2.8340   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -2.7505    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -3.2271    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.6366    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -0.6291   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -1.1899   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    1.2867   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    1.3872   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    2.0501    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    1.0360    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.8283   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.3199    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.8244    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    2.5481    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.3989    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.3394   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -0.5223   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -0.3742    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9217   -0.2632   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    1.0220    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564   -2.5354   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    1.0745    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    2.2360   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -0.3940   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    1.2454   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    0.4243   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.2689   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.9657   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    0.1394   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27  7  1  0
 24 11  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 15 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
M  END

  Mrv1652309112115002D          

 27 29  0  0  0  0            999 V2000
    1.3385   -4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -3.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -4.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -4.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.5425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -3.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -2.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -5.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106   -6.4810    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254007

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCC(O)C1CC(CN1)SC1=C(N2C(C(C(C)O)C2=O)C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)

> <INCHI_KEY>
PZLOCBSBEUDCPF-UHFFFAOYSA-N

> <FORMULA>
C18H29N3O5S

> <MOLECULAR_WEIGHT>
399.51

> <EXACT_MASS>
399.18279222

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78752031447451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({5-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl}sulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-4.846154987773602

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.426952859009106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5703775295194133

> <JCHEM_PKA_STRONGEST_BASIC>
10.587372599557192

> <JCHEM_POLAR_SURFACE_AREA>
122.13000000000002

> <JCHEM_REFRACTIVITY>
103.66319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({5-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl}sulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254007
     RDKit          3D
Lenapenem
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3496   -2.5580   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -1.1836    0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.6144   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    0.8348   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.9796    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    0.4742    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.2368   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    0.5430    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    1.7282    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    2.2684    0.8855 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    1.1898    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    0.2802    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.0644    2.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.8264    3.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.7899    3.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.3980    1.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.3117    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -2.1611    2.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -0.8191   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355   -0.8820   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.0476    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -2.2068   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    0.4642    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.1915   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.5538   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.1970   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    0.8123   -1.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -2.8340   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -2.7505    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -3.2271    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.6366    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -0.6291   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -1.1899   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    1.2867   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    1.3872   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    2.0501    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    1.0360    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.8283   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.3199    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.8244    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    2.5481    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.3989    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.3394   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -0.5223   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -0.3742    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9217   -0.2632   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    1.0220    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564   -2.5354   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    1.0745    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    2.2360   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -0.3940   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    1.2454   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    0.4243   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.2689   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.9657   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    0.1394   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27  7  1  0
 24 11  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 15 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  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       2.498  -7.932   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.034  -7.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.212  -8.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.117  -9.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.363  -8.702   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.884  -8.943   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.458  -7.457   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.982  -5.992   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.558  -5.992   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       1.463  -4.746   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       2.995  -4.907   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.025  -3.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.432  -4.389   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.271  -5.921   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.765  -6.241   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.766  -3.619   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.099  -4.389   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.433  -3.619   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.767  -4.389   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      12.100  -3.619   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.766  -2.079   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.887  -4.746   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.419  -4.907   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.261  -3.339   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.876 -11.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.561 -11.681   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.073 -12.098   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    3    8                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    4   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0254007
HETATM    1  C1  UNL     1       6.350  -2.558  -0.159  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.979  -1.184   0.047  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.458  -0.614  -1.188  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.063   0.835  -0.994  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.991   0.980   0.064  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.510   0.474   1.249  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.721   0.237  -0.348  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.682   0.543   0.735  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.978   1.728   0.100  1.00  0.00           C  
HETATM   10  S1  UNL     1      -0.500   2.268   0.885  1.00  0.00           S  
HETATM   11  C8  UNL     1      -1.888   1.190   0.846  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.170   0.280   1.787  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.365   0.064   2.973  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.721  -0.826   3.781  1.00  0.00           O  
HETATM   15  O3  UNL     1      -0.233   0.790   3.257  1.00  0.00           O  
HETATM   16  N2  UNL     1      -3.362  -0.398   1.423  1.00  0.00           N  
HETATM   17  C11 UNL     1      -4.409  -1.312   1.285  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.977  -2.161   2.033  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.535  -0.819  -0.134  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.935  -0.882  -0.675  1.00  0.00           C  
HETATM   21  C14 UNL     1      -6.900  -0.048   0.135  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.340  -2.207  -0.658  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.088   0.464   0.467  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.939   1.192  -0.207  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.564   0.554  -1.491  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.839   1.197  -1.312  1.00  0.00           C  
HETATM   27  N3  UNL     1       2.230   0.812  -1.580  1.00  0.00           N  
HETATM   28  H1  UNL     1       6.485  -2.834  -1.223  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.328  -2.751   0.369  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.602  -3.227   0.348  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.791  -0.637   0.378  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.294  -0.629  -1.918  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.613  -1.190  -1.574  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.732   1.287  -1.948  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.950   1.387  -0.635  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.770   2.050   0.210  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.284   1.036   2.032  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.896  -0.828  -0.484  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.012  -0.320   0.829  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.182   0.824   1.685  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.743   2.548   0.027  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.662   0.399   3.481  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.821  -1.339  -0.772  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.929  -0.522  -1.702  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.915  -0.374   1.200  1.00  0.00           H  
HETATM   46  H19 UNL     1      -7.922  -0.263  -0.255  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.724   1.022   0.028  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.456  -2.535  -1.583  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.871   1.074   0.904  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.269   2.236  -0.377  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.015  -0.394  -1.381  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.930   1.245  -2.082  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.491   0.424  -2.092  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.271   0.269  -1.352  1.00  0.00           H  
HETATM   55  H28 UNL     1       0.582   1.966  -2.057  1.00  0.00           H  
HETATM   56  H29 UNL     1       2.272   0.139  -2.378  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37
CONECT    7    8   27   38
CONECT    8    9   39   40
CONECT    9   10   26   41
CONECT   10   11
CONECT   11   12   12   24
CONECT   12   13   16
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17   23
CONECT   17   18   18   19
CONECT   19   20   23   43
CONECT   20   21   22   44
CONECT   21   45   46   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   25   50
CONECT   25   51   52   53
CONECT   26   27   54   55
CONECT   27   56
END

HMDB0254007
     RDKit          3D
Lenapenem
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3496   -2.5580   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -1.1836    0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.6144   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    0.8348   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.9796    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    0.4742    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.2368   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    0.5430    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    1.7282    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    2.2684    0.8855 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    1.1898    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    0.2802    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.0644    2.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.8264    3.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.7899    3.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.3980    1.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.3117    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -2.1611    2.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -0.8191   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355   -0.8820   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.0476    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -2.2068   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    0.4642    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.1915   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.5538   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.1970   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    0.8123   -1.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -2.8340   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -2.7505    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -3.2271    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.6366    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -0.6291   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -1.1899   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    1.2867   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    1.3872   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    2.0501    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    1.0360    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.8283   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.3199    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.8244    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    2.5481    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.3989    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.3394   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -0.5223   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -0.3742    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9217   -0.2632   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    1.0220    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564   -2.5354   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    1.0745    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    2.2360   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -0.3940   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    1.2454   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    0.4243   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.2689   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.9657   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    0.1394   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27  7  1  0
 24 11  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 15 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₉N₃O₅S

Average Molecular Weight

399.51

Monoisotopic Molecular Weight

399.18279222

IUPAC Name

3-({5-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl}sulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Traditional Name

3-({5-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl}sulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNCCC(O)C1CC(CN1)SC1=C(N2C(C(C(C)O)C2=O)C1C)C(O)=O

InChI Identifier

InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)

InChI Key

PZLOCBSBEUDCPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienamycins. These are beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Thienamycins

Alternative Parents

Substituents

Thienamycin
Alpha-amino acid or derivatives
Pyrroline carboxylic acid
Pyrroline carboxylic acid or derivatives
Azepine
Vinylogous thioester
1,3-aminoalcohol
Pyrrolidine
Pyrroline
Tertiary carboxylic acid amide
1,2-aminoalcohol
Amino acid or derivatives
Azetidine
Carboxamide group
Amino acid
Secondary alcohol
Thioenolether
Secondary amine
Sulfenyl compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic oxide
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.92	ALOGPS
logP	-4.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	10.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.66 m³·mol⁻¹	ChemAxon
Polarizability	42.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.694	30932474
DeepCCS	[M-H]-	191.931	30932474
DeepCCS	[M-2H]-	227.205	30932474
DeepCCS	[M+Na]+	203.496	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lenapenem	CNCCC(O)C1CC(CN1)SC1=C(N2C(C(C(C)O)C2=O)C1C)C(O)=O	4709.4	Standard polar	33892256
Lenapenem	CNCCC(O)C1CC(CN1)SC1=C(N2C(C(C(C)O)C2=O)C1C)C(O)=O	3176.8	Standard non polar	33892256
Lenapenem	CNCCC(O)C1CC(CN1)SC1=C(N2C(C(C(C)O)C2=O)C1C)C(O)=O	3279.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lenapenem,4TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CNC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)C3)C(C)C12	3235.8	Semi standard non polar	33892256
Lenapenem,4TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CNC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)C3)C(C)C12	3554.5	Standard non polar	33892256
Lenapenem,4TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CNC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)C3)C(C)C12	3903.6	Standard polar	33892256
Lenapenem,4TMS,isomer #2	CNCCC(O[Si](C)(C)C)C1CC(SC2=C(C(=O)O[Si](C)(C)C)N3C(=O)C(C(C)O[Si](C)(C)C)C3C2C)CN1[Si](C)(C)C	3130.9	Semi standard non polar	33892256
Lenapenem,4TMS,isomer #2	CNCCC(O[Si](C)(C)C)C1CC(SC2=C(C(=O)O[Si](C)(C)C)N3C(=O)C(C(C)O[Si](C)(C)C)C3C2C)CN1[Si](C)(C)C	3543.1	Standard non polar	33892256
Lenapenem,4TMS,isomer #2	CNCCC(O[Si](C)(C)C)C1CC(SC2=C(C(=O)O[Si](C)(C)C)N3C(=O)C(C(C)O[Si](C)(C)C)C3C2C)CN1[Si](C)(C)C	3779.2	Standard polar	33892256
Lenapenem,4TMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3231.1	Semi standard non polar	33892256
Lenapenem,4TMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3652.5	Standard non polar	33892256
Lenapenem,4TMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3981.8	Standard polar	33892256
Lenapenem,4TMS,isomer #4	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3234.7	Semi standard non polar	33892256
Lenapenem,4TMS,isomer #4	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3632.1	Standard non polar	33892256
Lenapenem,4TMS,isomer #4	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3890.0	Standard polar	33892256
Lenapenem,4TMS,isomer #5	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(O)CCN(C)[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3219.0	Semi standard non polar	33892256
Lenapenem,4TMS,isomer #5	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(O)CCN(C)[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3687.3	Standard non polar	33892256
Lenapenem,4TMS,isomer #5	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(O)CCN(C)[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3967.1	Standard polar	33892256
Lenapenem,5TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3254.7	Semi standard non polar	33892256
Lenapenem,5TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3684.2	Standard non polar	33892256
Lenapenem,5TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)C3)C(C)C12	3699.7	Standard polar	33892256
Lenapenem,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CNC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3)C(C)C12	4010.8	Semi standard non polar	33892256
Lenapenem,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CNC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3)C(C)C12	4449.3	Standard non polar	33892256
Lenapenem,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CNC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3)C(C)C12	4108.1	Standard polar	33892256
Lenapenem,4TBDMS,isomer #2	CNCCC(O[Si](C)(C)C(C)(C)C)C1CC(SC2=C(C(=O)O[Si](C)(C)C(C)(C)C)N3C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C3C2C)CN1[Si](C)(C)C(C)(C)C	3869.2	Semi standard non polar	33892256
Lenapenem,4TBDMS,isomer #2	CNCCC(O[Si](C)(C)C(C)(C)C)C1CC(SC2=C(C(=O)O[Si](C)(C)C(C)(C)C)N3C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C3C2C)CN1[Si](C)(C)C(C)(C)C	4397.6	Standard non polar	33892256
Lenapenem,4TBDMS,isomer #2	CNCCC(O[Si](C)(C)C(C)(C)C)C1CC(SC2=C(C(=O)O[Si](C)(C)C(C)(C)C)N3C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C3C2C)CN1[Si](C)(C)C(C)(C)C	4031.6	Standard polar	33892256
Lenapenem,4TBDMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4053.5	Semi standard non polar	33892256
Lenapenem,4TBDMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4497.7	Standard non polar	33892256
Lenapenem,4TBDMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4199.6	Standard polar	33892256
Lenapenem,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4053.7	Semi standard non polar	33892256
Lenapenem,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4486.0	Standard non polar	33892256
Lenapenem,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(CCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4132.5	Standard polar	33892256
Lenapenem,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(O)CCN(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4043.5	Semi standard non polar	33892256
Lenapenem,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(O)CCN(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4524.1	Standard non polar	33892256
Lenapenem,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(O)CCN(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	4200.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9226000000-78acd234a8e55ea35a42	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenapenem GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	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 - Lenapenem 10V, Positive-QTOF	splash10-0f89-0009600000-87d9dcc3341f57e438eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenapenem 20V, Positive-QTOF	splash10-0f89-0409300000-f080e508acded76577d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenapenem 40V, Positive-QTOF	splash10-00di-4914000000-ebf0877b6ae7b6de9f38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenapenem 10V, Negative-QTOF	splash10-0002-0019000000-1c5e32a2fc90efdc0ad0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenapenem 20V, Negative-QTOF	splash10-001a-0019000000-44857b6d3f2818875bfc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenapenem 40V, Negative-QTOF	splash10-00dl-0498000000-dbeadb9626adf3831082	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

3685880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lenapenem

METLIN ID

Not Available

PubChem Compound

4488116

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 Lenapenem (HMDB0254007)

MOL for HMDB0254007 (Lenapenem)

3D MOL for HMDB0254007 (Lenapenem)

3D SDF for HMDB0254007 (Lenapenem)

3D-SDF for HMDB0254007 (Lenapenem)

PDB for HMDB0254007 (Lenapenem)

3D PDB for HMDB0254007 (Lenapenem)

SMILES for HMDB0254007 (Lenapenem)

INCHI for HMDB0254007 (Lenapenem)

Structure for HMDB0254007 (Lenapenem)

3D Structure for HMDB0254007 (Lenapenem)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra