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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:34:02 UTC

Update Date

2021-09-26 22:59:42 UTC

HMDB ID

HMDB0249082

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzylpenicilloyl G

Description

Benzylpenicilloyl G belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Benzylpenicilloyl G. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzylpenicilloyl g is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzylpenicilloyl G 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

  Mrv1652309112105342D          

 32 33  0  0  0  0            999 V2000
   10.5076  -10.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -9.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -9.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -9.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -9.1474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907  -10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702  -10.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263  -11.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144  -10.7525    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  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

HMDB0249082
     RDKit          3D
Benzylpenicilloyl G
 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.0023    3.4589    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.9752    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    5.4310    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.9728    0.6497 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    1.8716   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.4750   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.1169    0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.4514    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -1.9620   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -2.2305    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -3.5978    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -3.8624   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -5.1557   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -6.1848   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -5.9746    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -4.6842    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.5374   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    1.5887   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.6927   -0.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.7584   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.0542    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -0.6974   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -0.2230    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032   -1.0750   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846   -0.7696   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -1.4863    0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2486    0.2902   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    2.0413   -1.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    3.5102   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.9923   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    3.3186   -3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    5.1210   -2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.3922    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    3.6497    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    4.0245    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    5.7122    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    6.0309   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    5.8229    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    2.2150   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.1337   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.3118    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.7465    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -2.3790    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -3.0994   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -5.3485   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -7.1875   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -6.8313    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -4.5696    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -1.5523   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -0.6119   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -1.9234   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -0.0519    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    1.0263    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.5584   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -1.8125    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    0.8538    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.3430    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885   -2.1265   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -0.8930   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    0.8278   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.7185   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    3.7654   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    5.2103   -1.3543 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 16 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 32 63  1  0
M  END

  Mrv1652309112105342D          

 32 33  0  0  0  0            999 V2000
   10.5076  -10.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -9.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -9.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -9.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -9.1474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907  -10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702  -10.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263  -11.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144  -10.7525    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  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249082

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(=O)NCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O6S/c1-22(2)18(21(30)31)25-20(32-22)17(19(29)23-12-8-4-7-11-16(27)28)24-15(26)13-14-9-5-3-6-10-14/h3,5-6,9-10,17-18,20,25H,4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)

> <INCHI_KEY>
KJABUVRFCPPJPD-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O6S

> <MOLECULAR_WEIGHT>
465.57

> <EXACT_MASS>
465.193356904

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.07803897942976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5-carboxypentyl)carbamoyl](2-phenylacetamido)methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.7185572815013296

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.3246211390095715

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.934492172496984

> <JCHEM_PKA_STRONGEST_BASIC>
6.204945253561651

> <JCHEM_POLAR_SURFACE_AREA>
144.82999999999998

> <JCHEM_REFRACTIVITY>
119.06549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pre-pen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249082
     RDKit          3D
Benzylpenicilloyl G
 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.0023    3.4589    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.9752    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    5.4310    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.9728    0.6497 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    1.8716   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.4750   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.1169    0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.4514    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -1.9620   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -2.2305    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -3.5978    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -3.8624   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -5.1557   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -6.1848   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -5.9746    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -4.6842    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.5374   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    1.5887   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.6927   -0.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.7584   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.0542    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -0.6974   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -0.2230    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032   -1.0750   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846   -0.7696   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -1.4863    0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2486    0.2902   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    2.0413   -1.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    3.5102   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.9923   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    3.3186   -3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    5.1210   -2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.3922    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    3.6497    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    4.0245    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    5.7122    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    6.0309   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    5.8229    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    2.2150   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.1337   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.3118    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.7465    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -2.3790    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -3.0994   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -5.3485   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -7.1875   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -6.8313    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -4.5696    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -1.5523   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -0.6119   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -1.9234   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -0.0519    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    1.0263    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.5584   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -1.8125    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    0.8538    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.3430    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885   -2.1265   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -0.8930   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    0.8278   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.7185   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    3.7654   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    5.2103   -1.3543 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 16 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 32 63  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      19.614 -18.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.108 -18.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.568 -18.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      16.092 -17.075   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      18.584 -17.075   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      14.670 -14.630   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      18.672 -13.860   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.663 -19.786   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.131 -19.625   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.289 -21.193   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.947 -20.071   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   32                                             
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    7   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    3   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0249082
HETATM    1  C1  UNL     1      -4.002   3.459   1.017  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.815   3.975   0.230  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.602   5.431   0.390  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.319   2.973   0.650  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.460   1.872  -0.817  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.033   0.475  -0.431  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.770  -0.117   0.640  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.277  -1.451   0.346  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.981  -1.962  -0.790  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.087  -2.230   1.257  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.377  -3.598   0.742  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.669  -3.862  -0.571  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.938  -5.156  -1.041  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.904  -6.185  -0.158  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.605  -5.975   1.198  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.355  -4.684   1.595  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.444   0.537  -0.295  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.103   1.589  -0.275  1.00  0.00           O  
HETATM   19  N2  UNL     1       1.196  -0.693  -0.196  1.00  0.00           N  
HETATM   20  C15 UNL     1       2.543  -0.758  -0.231  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.613  -0.054   0.503  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.886  -0.697  -0.120  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.185  -0.223   0.348  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.203  -1.075  -0.459  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.585  -0.770  -0.127  1.00  0.00           C  
HETATM   26  O3  UNL     1       9.173  -1.486   0.715  1.00  0.00           O  
HETATM   27  O4  UNL     1       9.249   0.290  -0.718  1.00  0.00           O  
HETATM   28  N3  UNL     1      -2.842   2.041  -1.142  1.00  0.00           N  
HETATM   29  C21 UNL     1      -2.985   3.510  -1.184  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.003   3.992  -2.145  1.00  0.00           C  
HETATM   31  O5  UNL     1      -1.824   3.319  -3.206  1.00  0.00           O  
HETATM   32  O6  UNL     1      -1.226   5.121  -2.025  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.101   2.392   0.754  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.844   3.650   2.082  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.886   4.025   0.640  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.715   5.712   0.983  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.691   6.031  -0.560  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.490   5.823   0.987  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.744   2.215  -1.596  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.252  -0.134  -1.398  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.960   0.312   1.517  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.063  -1.746   1.399  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.595  -2.379   2.259  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.730  -3.099  -1.316  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.163  -5.349  -2.082  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.120  -7.188  -0.521  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.613  -6.831   1.830  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.139  -4.570   2.656  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.554  -1.552  -0.044  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.853  -0.612  -1.358  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.805  -1.923  -0.104  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.652  -0.052   1.568  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.702   1.026   0.155  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.812  -0.558  -1.235  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.816  -1.812   0.064  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.356   0.854   0.056  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.348  -0.343   1.414  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.888  -2.126  -0.249  1.00  0.00           H  
HETATM   59  H27 UNL     1       6.962  -0.893  -1.518  1.00  0.00           H  
HETATM   60  H28 UNL     1       8.859   0.828  -1.478  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.148   1.718  -2.068  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.991   3.765  -1.541  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.463   5.210  -1.354  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   29
CONECT    3   36   37   38
CONECT    4    5
CONECT    5    6   28   39
CONECT    6    7   17   40
CONECT    7    8   41
CONECT    8    9    9   10
CONECT   10   11   42   43
CONECT   11   12   12   16
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   48
CONECT   17   18   18   19
CONECT   19   20   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   26   27
CONECT   27   60
CONECT   28   29   61
CONECT   29   30   62
CONECT   30   31   31   32
CONECT   32   63
END

HMDB0249082
     RDKit          3D
Benzylpenicilloyl G
 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.0023    3.4589    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.9752    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    5.4310    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.9728    0.6497 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    1.8716   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.4750   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.1169    0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.4514    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -1.9620   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -2.2305    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -3.5978    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -3.8624   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -5.1557   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -6.1848   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -5.9746    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -4.6842    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.5374   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    1.5887   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.6927   -0.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.7584   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.0542    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -0.6974   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -0.2230    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032   -1.0750   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846   -0.7696   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -1.4863    0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2486    0.2902   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    2.0413   -1.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    3.5102   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.9923   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    3.3186   -3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    5.1210   -2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.3922    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    3.6497    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    4.0245    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    5.7122    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    6.0309   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    5.8229    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    2.2150   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.1337   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.3118    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.7465    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -2.3790    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -3.0994   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -5.3485   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -7.1875   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -6.8313    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -4.5696    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -1.5523   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -0.6119   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -1.9234   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -0.0519    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    1.0263    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.5584   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -1.8125    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    0.8538    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.3430    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885   -2.1265   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -0.8930   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    0.8278   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.7185   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    3.7654   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    5.2103   -1.3543 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 16 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 32 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[(5-carboxypentyl)-C-hydroxycarbonimidoyl][(1-hydroxy-2-phenylethylidene)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate	HMDB

Chemical Formula

C₂₂H₃₁N₃O₆S

Average Molecular Weight

465.57

Monoisotopic Molecular Weight

465.193356904

IUPAC Name

2-{[(5-carboxypentyl)carbamoyl](2-phenylacetamido)methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Traditional Name

pre-pen

CAS Registry Number

Not Available

SMILES

CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(=O)NCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H31N3O6S/c1-22(2)18(21(30)31)25-20(32-22)17(19(29)23-12-8-4-7-11-16(27)28)24-15(26)13-14-9-5-3-6-10-14/h3,5-6,9-10,17-18,20,25H,4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)

InChI Key

KJABUVRFCPPJPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Phenylacetamide
Medium-chain fatty acid
Heterocyclic fatty acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Benzenoid
Thiazolidine
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Thioether
Organoheterocyclic compound
Azacycle
Secondary amine
Hemithioaminal
Dialkylthioether
Carboxylic acid
Secondary aliphatic amine
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
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	0.44	ALOGPS
logP	-0.72	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	119.07 m³·mol⁻¹	ChemAxon
Polarizability	49.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	212.052	30932474
DeepCCS	[M-H]-	209.414	30932474
DeepCCS	[M-2H]-	243.985	30932474
DeepCCS	[M+Na]+	219.213	30932474
AllCCS	[M+H]+	206.2	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzylpenicilloyl G	CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(=O)NCCCCCC(O)=O	5116.8	Standard polar	33892256
Benzylpenicilloyl G	CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(=O)NCCCCCC(O)=O	2783.8	Standard non polar	33892256
Benzylpenicilloyl G	CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(=O)NCCCCCC(O)=O	3767.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzylpenicilloyl G,3TMS,isomer #1	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	3624.9	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #1	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	3450.0	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #1	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	4628.1	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #10	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	3664.0	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #10	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	3454.5	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #10	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	4578.6	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #2	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	3592.4	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #2	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	3438.0	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #2	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	4662.8	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)NCCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3641.7	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)NCCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3337.5	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)NCCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	4354.9	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	3585.3	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	3486.4	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	4709.9	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #5	CC1(C)SC(C(C(=O)NCCCCCC(=O)O)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3642.5	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #5	CC1(C)SC(C(C(=O)NCCCCCC(=O)O)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3397.7	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #5	CC1(C)SC(C(C(=O)NCCCCCC(=O)O)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	4399.1	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #6	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3608.1	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #6	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3393.4	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #6	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	4452.6	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #7	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O	3672.8	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #7	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O	3495.8	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #7	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O	4790.9	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #8	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	3670.9	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #8	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	3397.6	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #8	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	4476.6	Standard polar	33892256
Benzylpenicilloyl G,3TMS,isomer #9	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	3640.4	Semi standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #9	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	3395.6	Standard non polar	33892256
Benzylpenicilloyl G,3TMS,isomer #9	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	4518.9	Standard polar	33892256
Benzylpenicilloyl G,4TMS,isomer #1	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	3539.7	Semi standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #1	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	3507.9	Standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #1	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)NC1C(=O)O[Si](C)(C)C	4465.9	Standard polar	33892256
Benzylpenicilloyl G,4TMS,isomer #2	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3600.3	Semi standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #2	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3403.2	Standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #2	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	4156.1	Standard polar	33892256
Benzylpenicilloyl G,4TMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3551.8	Semi standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3400.6	Standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	4204.5	Standard polar	33892256
Benzylpenicilloyl G,4TMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3591.7	Semi standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3458.4	Standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	4253.9	Standard polar	33892256
Benzylpenicilloyl G,4TMS,isomer #5	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	3612.9	Semi standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #5	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	3462.7	Standard non polar	33892256
Benzylpenicilloyl G,4TMS,isomer #5	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O	4325.1	Standard polar	33892256
Benzylpenicilloyl G,5TMS,isomer #1	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3565.0	Semi standard non polar	33892256
Benzylpenicilloyl G,5TMS,isomer #1	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	3460.3	Standard non polar	33892256
Benzylpenicilloyl G,5TMS,isomer #1	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C)N([Si](C)(C)C)C1C(=O)O[Si](C)(C)C	4027.1	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #1	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	4260.0	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #1	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	3951.5	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #1	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	4735.9	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #10	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	4359.3	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #10	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	3951.5	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #10	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	4706.8	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #2	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	4247.9	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #2	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	3941.8	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #2	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	4778.9	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	4258.1	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3885.7	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #3	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	4504.8	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	4265.6	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	3975.7	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #4	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O[Si](C)(C)C(C)(C)C	4820.0	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #5	CC1(C)SC(C(C(=O)NCCCCCC(=O)O)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	4284.1	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #5	CC1(C)SC(C(C(=O)NCCCCCC(=O)O)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3924.8	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #5	CC1(C)SC(C(C(=O)NCCCCCC(=O)O)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	4539.1	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #6	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	4250.8	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #6	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3913.1	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #6	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	4592.0	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #7	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O	4323.6	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #7	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O	3989.9	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #7	CC1(C)SC(C(C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)NC1C(=O)O	4885.2	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #8	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	4331.8	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #8	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	3922.4	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #8	CC1(C)SC(C(C(=O)NCCCCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	4602.4	Standard polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #9	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	4307.9	Semi standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #9	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	3909.4	Standard non polar	33892256
Benzylpenicilloyl G,3TBDMS,isomer #9	CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)N(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1C(=O)O	4648.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9215300000-25b5356d60323f349d1d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl G GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Benzylpenicilloyl G 10V, Positive-QTOF	splash10-014j-0202900000-722ea7b4b2a255dc105a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylpenicilloyl G 20V, Positive-QTOF	splash10-03ea-1923300000-c63f824b89805dd7c475	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylpenicilloyl G 40V, Positive-QTOF	splash10-01ox-4940000000-62dff6c02ca77b10eaa4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylpenicilloyl G 10V, Negative-QTOF	splash10-03di-0003900000-017028a2873b3bafdc14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylpenicilloyl G 20V, Negative-QTOF	splash10-0k92-1209200000-3ebaae7ca28cab8b1026	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylpenicilloyl G 40V, Negative-QTOF	splash10-01ox-4942000000-41b237b5b0b91d842ebb	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

106497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119212

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 Benzylpenicilloyl G (HMDB0249082)

MOL for HMDB0249082 (Benzylpenicilloyl G)

3D MOL for HMDB0249082 (Benzylpenicilloyl G)

3D SDF for HMDB0249082 (Benzylpenicilloyl G)

3D-SDF for HMDB0249082 (Benzylpenicilloyl G)

PDB for HMDB0249082 (Benzylpenicilloyl G)

3D PDB for HMDB0249082 (Benzylpenicilloyl G)

SMILES for HMDB0249082 (Benzylpenicilloyl G)

INCHI for HMDB0249082 (Benzylpenicilloyl G)

Structure for HMDB0249082 (Benzylpenicilloyl G)

3D Structure for HMDB0249082 (Benzylpenicilloyl G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra