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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:51:14 UTC

Update Date

2021-09-26 22:58:49 UTC

HMDB ID

HMDB0248504

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apalcillin

Description

Apalcillin belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Apalcillin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apalcillin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apalcillin 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


  Mrv1652309112103512D          

 37 41  0  0  0  0            999 V2000
   -4.8711    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    5.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    5.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    4.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    3.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    6.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    5.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904    5.8966    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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END

HMDB0248504
     RDKit          3D
Apalcillin
 60 64  0  0  0  0  0  0  0  0999 V2000
   -5.8310   -1.4501    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -0.9847    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -1.6530    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -1.1028    1.2087 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    0.5992    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    0.7291   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    1.4039   -0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.7903   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.4287   -1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    1.4434   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.3730   -0.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.0357   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    0.6831   -2.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.0030   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.4604   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -2.4303   -2.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -3.0071   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -4.0146   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -4.5885   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -4.1609    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -3.1742    0.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -2.6059   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -1.5798   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.2367    0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    2.4188   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    2.0706    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    3.0187    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    4.3433    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    4.7157    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    3.7655   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    1.6788   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    2.6724   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    1.0265    0.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    0.5371    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846    0.9481    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    0.5908    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    1.7448   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898   -2.4646    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -0.7818    2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.4620    3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733   -2.1593    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -2.3978   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -0.8494   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    1.2372    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -0.2148   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.3954   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.8898   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -0.1040    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -0.9867   -3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   -2.7800   -3.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368   -4.3385   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3770    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -4.6146    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    1.0388    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.7060    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    5.1127    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.7609    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0557   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    0.8900    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760    2.7360   -0.2343 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  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34  2  1  0
 33  5  1  0
 23 14  1  0
 30 25  1  0
 22 17  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 34 59  1  0
 37 60  1  0
M  END


  Mrv1652309112103512D          

 37 41  0  0  0  0            999 V2000
   -4.8711    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    5.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    5.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    4.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    3.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    6.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    5.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904    5.8966    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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248504

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)SC2C(NC(=O)C(NC(=O)C3=CNC4=C(N=CC=C4)C3=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)

> <INCHI_KEY>
XMQVYNAURODYCQ-UHFFFAOYSA-N

> <FORMULA>
C25H23N5O6S

> <MOLECULAR_WEIGHT>
521.55

> <EXACT_MASS>
521.136904655

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.84698024101579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethyl-7-oxo-6-{2-[(4-oxo-1,4-dihydro-1,5-naphthyridin-3-yl)formamido]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.7255140104159273

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.78006952224418

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545414554019161

> <JCHEM_PKA_STRONGEST_BASIC>
2.599429536453745

> <JCHEM_POLAR_SURFACE_AREA>
157.8

> <JCHEM_REFRACTIVITY>
132.88769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl-7-oxo-6-{2-[(4-oxo-1H-1,5-naphthyridin-3-yl)formamido]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248504
     RDKit          3D
Apalcillin
 60 64  0  0  0  0  0  0  0  0999 V2000
   -5.8310   -1.4501    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -0.9847    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -1.6530    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -1.1028    1.2087 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    0.5992    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    0.7291   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    1.4039   -0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.7903   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.4287   -1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    1.4434   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.3730   -0.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.0357   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    0.6831   -2.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.0030   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.4604   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -2.4303   -2.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -3.0071   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -4.0146   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -4.5885   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -4.1609    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -3.1742    0.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -2.6059   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -1.5798   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.2367    0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    2.4188   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    2.0706    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    3.0187    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    4.3433    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    4.7157    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    3.7655   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    1.6788   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    2.6724   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    1.0265    0.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    0.5371    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846    0.9481    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    0.5908    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    1.7448   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898   -2.4646    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -0.7818    2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.4620    3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733   -2.1593    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -2.3978   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -0.8494   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    1.2372    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -0.2148   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.3954   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.8898   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -0.1040    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -0.9867   -3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   -2.7800   -3.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368   -4.3385   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3770    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -4.6146    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    1.0388    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.7060    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    5.1127    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.7609    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0557   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    0.8900    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760    2.7360   -0.2343 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  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34  2  1  0
 33  5  1  0
 23 14  1  0
 30 25  1  0
 22 17  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 34 59  1  0
 37 60  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      -9.093   9.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.555   9.469   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.034   9.710   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.335   8.338   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.424   7.249   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -7.796   7.948   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.246   7.249   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.706   7.249   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  11.082   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.173  12.374   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.797  11.163   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.635  11.007   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   37                                             
CONECT    3    2    4   34                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   13   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26                                                       
CONECT   34    3   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    2                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0248504
HETATM    1  C1  UNL     1      -5.831  -1.450   2.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.312  -0.985   1.239  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.917  -1.653   0.054  1.00  0.00           C  
HETATM    4  S1  UNL     1      -3.480  -1.103   1.209  1.00  0.00           S  
HETATM    5  C4  UNL     1      -3.121   0.599   0.718  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.644   0.729  -0.745  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.391   1.404  -0.731  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.156   0.790  -1.113  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.253  -0.429  -1.473  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.153   1.443  -1.114  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.151   0.373  -0.894  1.00  0.00           N  
HETATM   12  C8  UNL     1       3.122   0.036  -1.835  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.139   0.683  -2.941  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.111  -1.003  -1.642  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.839  -1.460  -2.764  1.00  0.00           C  
HETATM   16  N3  UNL     1       5.730  -2.430  -2.609  1.00  0.00           N  
HETATM   17  C11 UNL     1       5.975  -3.007  -1.406  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.902  -4.015  -1.269  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.125  -4.588  -0.015  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.432  -4.161   1.090  1.00  0.00           C  
HETATM   21  N4  UNL     1       5.537  -3.174   0.909  1.00  0.00           N  
HETATM   22  C15 UNL     1       5.301  -2.606  -0.278  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.358  -1.580  -0.439  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.765  -1.237   0.609  1.00  0.00           O  
HETATM   25  C17 UNL     1       1.323   2.419  -0.015  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.468   2.071   1.292  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.626   3.019   2.302  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.638   4.343   2.004  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.493   4.716   0.691  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.336   3.765  -0.319  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.784   1.679  -0.790  1.00  0.00           C  
HETATM   32  O4  UNL     1      -4.018   2.672  -1.528  1.00  0.00           O  
HETATM   33  N5  UNL     1      -4.451   1.027   0.288  1.00  0.00           N  
HETATM   34  C24 UNL     1      -5.452   0.537   1.172  1.00  0.00           C  
HETATM   35  C25 UNL     1      -6.785   0.948   0.742  1.00  0.00           C  
HETATM   36  O5  UNL     1      -7.797   0.591   1.371  1.00  0.00           O  
HETATM   37  O6  UNL     1      -6.934   1.745  -0.375  1.00  0.00           O  
HETATM   38  H1  UNL     1      -6.290  -2.465   2.530  1.00  0.00           H  
HETATM   39  H2  UNL     1      -6.628  -0.782   2.972  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.007  -1.462   3.337  1.00  0.00           H  
HETATM   41  H4  UNL     1      -6.873  -2.159   0.268  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.201  -2.398  -0.324  1.00  0.00           H  
HETATM   43  H6  UNL     1      -6.163  -0.849  -0.694  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.616   1.237   1.437  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.730  -0.215  -1.294  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.347   2.395  -0.428  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.404   1.890  -2.094  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.052  -0.104   0.020  1.00  0.00           H  
HETATM   49  H12 UNL     1       4.623  -0.987  -3.707  1.00  0.00           H  
HETATM   50  H13 UNL     1       6.271  -2.780  -3.422  1.00  0.00           H  
HETATM   51  H14 UNL     1       7.437  -4.338  -2.151  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.859  -5.377   0.073  1.00  0.00           H  
HETATM   53  H16 UNL     1       6.613  -4.615   2.075  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.462   1.039   1.580  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.738   2.706   3.342  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.757   5.113   2.749  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.500   5.761   0.441  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.217   4.056  -1.349  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.201   0.890   2.206  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.076   2.736  -0.234  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4   34
CONECT    3   41   42   43
CONECT    4    5
CONECT    5    6   33   44
CONECT    6    7   31   45
CONECT    7    8   46
CONECT    8    9    9   10
CONECT   10   11   25   47
CONECT   11   12   48
CONECT   12   13   13   14
CONECT   14   15   15   23
CONECT   15   16   49
CONECT   16   17   50
CONECT   17   18   18   22
CONECT   18   19   51
CONECT   19   20   20   52
CONECT   20   21   53
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   26   30
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   58
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   59
CONECT   35   36   36   37
CONECT   37   60
END

HMDB0248504
     RDKit          3D
Apalcillin
 60 64  0  0  0  0  0  0  0  0999 V2000
   -5.8310   -1.4501    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -0.9847    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -1.6530    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -1.1028    1.2087 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    0.5992    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    0.7291   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    1.4039   -0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.7903   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.4287   -1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    1.4434   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.3730   -0.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.0357   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    0.6831   -2.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.0030   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.4604   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -2.4303   -2.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -3.0071   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -4.0146   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -4.5885   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -4.1609    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -3.1742    0.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -2.6059   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -1.5798   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.2367    0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    2.4188   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    2.0706    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    3.0187    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    4.3433    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    4.7157    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    3.7655   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    1.6788   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    2.6724   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    1.0265    0.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    0.5371    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846    0.9481    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    0.5908    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    1.7448   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898   -2.4646    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -0.7818    2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.4620    3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733   -2.1593    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -2.3978   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -0.8494   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    1.2372    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -0.2148   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.3954   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.8898   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -0.1040    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -0.9867   -3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   -2.7800   -3.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368   -4.3385   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3770    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -4.6146    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    1.0388    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.7060    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    5.1127    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.7609    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0557   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    0.8900    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760    2.7360   -0.2343 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  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34  2  1  0
 33  5  1  0
 23 14  1  0
 30 25  1  0
 22 17  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 34 59  1  0
 37 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₃N₅O₆S

Average Molecular Weight

521.55

Monoisotopic Molecular Weight

521.136904655

IUPAC Name

3,3-dimethyl-7-oxo-6-{2-[(4-oxo-1,4-dihydro-1,5-naphthyridin-3-yl)formamido]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

3,3-dimethyl-7-oxo-6-{2-[(4-oxo-1H-1,5-naphthyridin-3-yl)formamido]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)SC2C(NC(=O)C(NC(=O)C3=CNC4=C(N=CC=C4)C3=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O

InChI Identifier

InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)

InChI Key

XMQVYNAURODYCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Penicillin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Naphthyridine
Phenylacetamide
Pyridine carboxylic acid or derivatives
Penam
Monocyclic benzene moiety
Pyridine
Benzenoid
Beta-lactam
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Thiazolidine
Azetidine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Thioether
Organoheterocyclic compound
Dialkylthioether
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Hemithioaminal
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.41	ALOGPS
logP	0.73	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.89 m³·mol⁻¹	ChemAxon
Polarizability	51.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	215.18	30932474
DeepCCS	[M-H]-	212.785	30932474
DeepCCS	[M-2H]-	245.668	30932474
DeepCCS	[M+Na]+	221.093	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.6188 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2148.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	140.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	342.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	490.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	795.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	393.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1359.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	202.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	173.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	59.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apalcillin	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CNC4=C(N=CC=C4)C3=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O	4935.0	Standard polar	33892256
Apalcillin	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CNC4=C(N=CC=C4)C3=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O	2959.2	Standard non polar	33892256
Apalcillin	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CNC4=C(N=CC=C4)C3=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O	4857.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apalcillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4208.3	Semi standard non polar	33892256
Apalcillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4075.5	Standard non polar	33892256
Apalcillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	5544.8	Standard polar	33892256
Apalcillin,2TMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4154.0	Semi standard non polar	33892256
Apalcillin,2TMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4052.1	Standard non polar	33892256
Apalcillin,2TMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	5616.2	Standard polar	33892256
Apalcillin,2TMS,isomer #3	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C	4260.9	Semi standard non polar	33892256
Apalcillin,2TMS,isomer #3	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C	4107.9	Standard non polar	33892256
Apalcillin,2TMS,isomer #3	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C	5624.2	Standard polar	33892256
Apalcillin,2TMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O	4190.6	Semi standard non polar	33892256
Apalcillin,2TMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O	4082.0	Standard non polar	33892256
Apalcillin,2TMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O	5656.8	Standard polar	33892256
Apalcillin,2TMS,isomer #5	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O	4282.2	Semi standard non polar	33892256
Apalcillin,2TMS,isomer #5	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O	4113.2	Standard non polar	33892256
Apalcillin,2TMS,isomer #5	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O	5658.0	Standard polar	33892256
Apalcillin,2TMS,isomer #6	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O	4223.3	Semi standard non polar	33892256
Apalcillin,2TMS,isomer #6	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O	4084.4	Standard non polar	33892256
Apalcillin,2TMS,isomer #6	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O	5710.2	Standard polar	33892256
Apalcillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4073.4	Semi standard non polar	33892256
Apalcillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4099.4	Standard non polar	33892256
Apalcillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	5273.4	Standard polar	33892256
Apalcillin,3TMS,isomer #2	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4195.3	Semi standard non polar	33892256
Apalcillin,3TMS,isomer #2	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4116.5	Standard non polar	33892256
Apalcillin,3TMS,isomer #2	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	5295.5	Standard polar	33892256
Apalcillin,3TMS,isomer #3	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4139.9	Semi standard non polar	33892256
Apalcillin,3TMS,isomer #3	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4087.7	Standard non polar	33892256
Apalcillin,3TMS,isomer #3	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	5362.4	Standard polar	33892256
Apalcillin,3TMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O	4190.4	Semi standard non polar	33892256
Apalcillin,3TMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O	4141.1	Standard non polar	33892256
Apalcillin,3TMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O	5411.8	Standard polar	33892256
Apalcillin,4TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4113.5	Semi standard non polar	33892256
Apalcillin,4TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4154.7	Standard non polar	33892256
Apalcillin,4TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	5064.6	Standard polar	33892256
Apalcillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4598.3	Semi standard non polar	33892256
Apalcillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4456.2	Standard non polar	33892256
Apalcillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	5587.9	Standard polar	33892256
Apalcillin,2TBDMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4560.9	Semi standard non polar	33892256
Apalcillin,2TBDMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4424.8	Standard non polar	33892256
Apalcillin,2TBDMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	5655.2	Standard polar	33892256
Apalcillin,2TBDMS,isomer #3	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4685.5	Semi standard non polar	33892256
Apalcillin,2TBDMS,isomer #3	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4456.0	Standard non polar	33892256
Apalcillin,2TBDMS,isomer #3	CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	5665.4	Standard polar	33892256
Apalcillin,2TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	4582.7	Semi standard non polar	33892256
Apalcillin,2TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	4451.9	Standard non polar	33892256
Apalcillin,2TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	5690.8	Standard polar	33892256
Apalcillin,2TBDMS,isomer #5	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	4698.9	Semi standard non polar	33892256
Apalcillin,2TBDMS,isomer #5	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	4457.2	Standard non polar	33892256
Apalcillin,2TBDMS,isomer #5	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	5688.9	Standard polar	33892256
Apalcillin,2TBDMS,isomer #6	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	4656.4	Semi standard non polar	33892256
Apalcillin,2TBDMS,isomer #6	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	4428.0	Standard non polar	33892256
Apalcillin,2TBDMS,isomer #6	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	5742.2	Standard polar	33892256
Apalcillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4632.3	Semi standard non polar	33892256
Apalcillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4650.6	Standard non polar	33892256
Apalcillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	5361.8	Standard polar	33892256
Apalcillin,3TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4766.7	Semi standard non polar	33892256
Apalcillin,3TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4621.4	Standard non polar	33892256
Apalcillin,3TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	5374.5	Standard polar	33892256
Apalcillin,3TBDMS,isomer #3	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4728.2	Semi standard non polar	33892256
Apalcillin,3TBDMS,isomer #3	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4589.5	Standard non polar	33892256
Apalcillin,3TBDMS,isomer #3	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	5437.4	Standard polar	33892256
Apalcillin,3TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	4764.6	Semi standard non polar	33892256
Apalcillin,3TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	4652.0	Standard non polar	33892256
Apalcillin,3TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O	5489.7	Standard polar	33892256

Spectra

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

10608680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13051277

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 Apalcillin (HMDB0248504)

MOL for HMDB0248504 (Apalcillin)

3D MOL for HMDB0248504 (Apalcillin)

3D SDF for HMDB0248504 (Apalcillin)

3D-SDF for HMDB0248504 (Apalcillin)

PDB for HMDB0248504 (Apalcillin)

3D PDB for HMDB0248504 (Apalcillin)

SMILES for HMDB0248504 (Apalcillin)

INCHI for HMDB0248504 (Apalcillin)

Structure for HMDB0248504 (Apalcillin)

3D Structure for HMDB0248504 (Apalcillin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized