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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:24:04 UTC

Update Date

2021-09-26 23:00:42 UTC

HMDB ID

HMDB0249675

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbenicillin indanyl

Description

Carbenicillin indanyl belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a small amount of articles have been published on Carbenicillin indanyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbenicillin indanyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbenicillin indanyl 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


  Mrv1652309112108242D          

 35 39  0  0  0  0            999 V2000
    6.2267   -4.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -4.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319   -3.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -3.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -5.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -5.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -5.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -5.1987    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  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  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  END

HMDB0249675
     RDKit          3D
Carbenicillin indanyl
 61 65  0  0  0  0  0  0  0  0999 V2000
    3.9554    1.7101    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    0.5144    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    0.9134    2.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.5673    1.2900 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -1.9666    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -2.2438   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.3693   -1.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -1.9038   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -3.1461   -2.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -1.0278   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -0.1835   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.3048   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.7596   -1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    1.5289   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    2.7337   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    3.4567    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    3.0057    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470    1.7971    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    1.0656    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    1.5310    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    2.9416    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    3.5971    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.7726   -2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -2.7036   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -3.3807   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -3.1352   -3.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -2.2041   -4.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.5352   -4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -1.9228   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -2.1857   -2.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -1.2616   -0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.4179    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -1.2453    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941   -2.4919    1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.7222    2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    2.3611    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    1.3544   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    2.3021    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    0.0788    3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    1.7108    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    1.3632    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -2.8381    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -3.3220   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.3416   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.3310   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    3.0879   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    4.4051    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    0.1142    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    0.9492    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.0023    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    2.9393    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    3.3730    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    3.2220    3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    4.6981    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -2.9554   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -4.1237   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -3.6499   -4.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -1.9589   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -0.8008   -4.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    0.2016    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -0.7046    2.8405 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32  2  1  0
 31  5  1  0
 19 14  1  0
 28 23  1  0
 22 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 32 60  1  0
 35 61  1  0
M  END


  Mrv1652309112108242D          

 35 39  0  0  0  0            999 V2000
    6.2267   -4.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -4.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319   -3.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -3.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -5.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -5.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -5.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -5.1987    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  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  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249675

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)

> <INCHI_KEY>
JIRBAUWICKGBFE-UHFFFAOYSA-N

> <FORMULA>
C26H26N2O6S

> <MOLECULAR_WEIGHT>
494.56

> <EXACT_MASS>
494.151157739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.63297831034967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(2,3-dihydro-1H-inden-5-yl carboxy)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.626894876

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.878601465529938

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2879058497253695

> <JCHEM_PKA_STRONGEST_BASIC>
-6.290352934696614

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
128.2474

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(2,3-dihydro-1H-inden-5-yl carboxy)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249675
     RDKit          3D
Carbenicillin indanyl
 61 65  0  0  0  0  0  0  0  0999 V2000
    3.9554    1.7101    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    0.5144    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    0.9134    2.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.5673    1.2900 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -1.9666    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -2.2438   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.3693   -1.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -1.9038   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -3.1461   -2.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -1.0278   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -0.1835   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.3048   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.7596   -1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    1.5289   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    2.7337   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    3.4567    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    3.0057    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470    1.7971    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    1.0656    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    1.5310    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    2.9416    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    3.5971    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.7726   -2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -2.7036   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -3.3807   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -3.1352   -3.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -2.2041   -4.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.5352   -4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -1.9228   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -2.1857   -2.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -1.2616   -0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.4179    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -1.2453    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941   -2.4919    1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.7222    2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    2.3611    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    1.3544   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    2.3021    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    0.0788    3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    1.7108    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    1.3632    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -2.8381    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -3.3220   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.3416   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.3310   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    3.0879   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    4.4051    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    0.1142    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    0.9492    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.0023    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    2.9393    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    3.3730    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    3.2220    3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    4.6981    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -2.9554   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -4.1237   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -3.6499   -4.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -1.9589   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -0.8008   -4.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    0.2016    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -0.7046    2.8405 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32  2  1  0
 31  5  1  0
 19 14  1  0
 28 23  1  0
 22 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 32 60  1  0
 35 61  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      11.623  -8.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.085  -8.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.564  -8.407   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.865  -7.035   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.954  -5.946   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      10.326  -6.645   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       7.865  -4.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.776  -5.946   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.236  -5.946   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.865  -3.317   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.198  -3.317   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.533  -0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.864  -1.007   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.865  -9.779   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.704 -11.071   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.327  -9.860   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.166  -9.704   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   35                                             
CONECT    3    2    4   32                                                  
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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   26   31                                                       
CONECT   31   30   23                                                       
CONECT   32    3   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    2                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0249675
HETATM    1  C1  UNL     1       3.955   1.710   0.429  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.106   0.514   1.332  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.463   0.913   2.735  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.647  -0.567   1.290  1.00  0.00           S  
HETATM    5  C4  UNL     1       3.392  -1.967   0.382  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.785  -2.244  -0.973  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.745  -1.369  -1.396  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.548  -1.904  -1.936  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.405  -3.146  -2.042  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.551  -1.028  -2.384  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.063  -0.183  -1.249  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.620  -0.305  -0.087  1.00  0.00           O  
HETATM   13  O3  UNL     1      -2.052   0.760  -1.471  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.507   1.529  -0.393  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.908   2.734  -0.099  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.397   3.457   0.979  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.456   3.006   1.756  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.047   1.797   1.449  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.570   1.066   0.378  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.149   1.531   2.414  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.519   2.942   2.837  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.152   3.597   2.951  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.704  -1.773  -2.907  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.368  -2.704  -2.153  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.458  -3.381  -2.705  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.886  -3.135  -3.998  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.217  -2.204  -4.743  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.134  -1.535  -4.188  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.165  -1.923  -1.436  1.00  0.00           C  
HETATM   30  O4  UNL     1       4.742  -2.186  -2.529  1.00  0.00           O  
HETATM   31  N2  UNL     1       4.503  -1.262  -0.228  1.00  0.00           N  
HETATM   32  C25 UNL     1       5.164  -0.418   0.720  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.830  -1.245   1.737  1.00  0.00           C  
HETATM   34  O5  UNL     1       5.794  -2.492   1.645  1.00  0.00           O  
HETATM   35  O6  UNL     1       6.519  -0.722   2.826  1.00  0.00           O  
HETATM   36  H1  UNL     1       3.121   2.361   0.738  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.862   1.354  -0.624  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.884   2.302   0.520  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.322   0.079   3.438  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.751   1.711   3.032  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.474   1.363   2.797  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.612  -2.838   0.992  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.605  -3.322  -1.092  1.00  0.00           H  
HETATM   44  H9  UNL     1       1.886  -0.342  -1.299  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.150  -0.331  -3.137  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.083   3.088  -0.701  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.945   4.405   1.232  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.046   0.114   0.148  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.770   0.949   3.290  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.989   1.002   1.963  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.051   2.939   3.809  1.00  0.00           H  
HETATM   52  H17 UNL     1      -6.125   3.373   2.017  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.659   3.222   3.848  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.219   4.698   2.879  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.104  -2.955  -1.146  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.013  -4.124  -2.149  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.730  -3.650  -4.445  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.497  -1.959  -5.768  1.00  0.00           H  
HETATM   59  H24 UNL     1      -1.606  -0.801  -4.775  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.930   0.202   0.183  1.00  0.00           H  
HETATM   61  H26 UNL     1       7.535  -0.705   2.841  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   32
CONECT    3   39   40   41
CONECT    4    5
CONECT    5    6   31   42
CONECT    6    7   29   43
CONECT    7    8   44
CONECT    8    9    9   10
CONECT   10   11   23   45
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   22
CONECT   18   19   19   20
CONECT   19   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   53   54
CONECT   23   24   24   28
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27   57
CONECT   27   28   28   58
CONECT   28   59
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   60
CONECT   33   34   34   35
CONECT   35   61
END

HMDB0249675
     RDKit          3D
Carbenicillin indanyl
 61 65  0  0  0  0  0  0  0  0999 V2000
    3.9554    1.7101    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    0.5144    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    0.9134    2.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.5673    1.2900 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -1.9666    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -2.2438   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.3693   -1.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -1.9038   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -3.1461   -2.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -1.0278   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -0.1835   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.3048   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.7596   -1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    1.5289   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    2.7337   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    3.4567    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    3.0057    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470    1.7971    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    1.0656    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    1.5310    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    2.9416    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    3.5971    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.7726   -2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -2.7036   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -3.3807   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -3.1352   -3.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -2.2041   -4.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.5352   -4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -1.9228   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -2.1857   -2.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -1.2616   -0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.4179    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -1.2453    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941   -2.4919    1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.7222    2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    2.3611    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    1.3544   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    2.3021    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    0.0788    3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    1.7108    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    1.3632    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -2.8381    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -3.3220   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.3416   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.3310   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    3.0879   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    4.4051    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    0.1142    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    0.9492    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.0023    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    2.9393    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    3.3730    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    3.2220    3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    4.6981    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -2.9554   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -4.1237   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -3.6499   -4.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -1.9589   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -0.8008   -4.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    0.2016    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -0.7046    2.8405 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32  2  1  0
 31  5  1  0
 19 14  1  0
 28 23  1  0
 22 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 32 60  1  0
 35 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₆N₂O₆S

Average Molecular Weight

494.56

Monoisotopic Molecular Weight

494.151157739

IUPAC Name

6-[2-(2,3-dihydro-1H-inden-5-yl carboxy)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

6-[2-(2,3-dihydro-1H-inden-5-yl carboxy)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O

InChI Identifier

InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)

InChI Key

JIRBAUWICKGBFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Penicillin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenylacetamide
Indane
Penam
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Beta-lactam
Tertiary carboxylic acid amide
Thiazolidine
Secondary carboxylic acid amide
Azetidine
Carboxamide group
Lactam
Carboxylic acid ester
Azacycle
Carboxylic acid
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen 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	3.57	ALOGPS
logP	3.63	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.25 m³·mol⁻¹	ChemAxon
Polarizability	50.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.403	30932474
DeepCCS	[M-H]-	213.008	30932474
DeepCCS	[M-2H]-	245.891	30932474
DeepCCS	[M+Na]+	221.316	30932474
AllCCS	[M+H]+	211.6	32859911
AllCCS	[M+H-H2O]+	210.1	32859911
AllCCS	[M+NH4]+	213.0	32859911
AllCCS	[M+Na]+	213.4	32859911
AllCCS	[M-H]-	200.2	32859911
AllCCS	[M+Na-2H]-	200.8	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.8244 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3010.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	364.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	698.3 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	737.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1451.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	695.1 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	1884.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	494.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	201.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	82.4 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbenicillin indanyl	CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O	5009.9	Standard polar	33892256
Carbenicillin indanyl	CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O	3421.5	Standard non polar	33892256
Carbenicillin indanyl	CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O	3925.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbenicillin indanyl,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=C4CCCC4=C3)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	3725.9	Semi standard non polar	33892256
Carbenicillin indanyl,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=C4CCCC4=C3)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	3625.7	Standard non polar	33892256
Carbenicillin indanyl,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=C4CCCC4=C3)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4610.6	Standard polar	33892256
Carbenicillin indanyl,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=C4CCCC4=C3)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4108.5	Semi standard non polar	33892256
Carbenicillin indanyl,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=C4CCCC4=C3)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4043.9	Standard non polar	33892256
Carbenicillin indanyl,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=C4CCCC4=C3)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4721.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbenicillin indanyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-5904100000-76b228b0a497f93f8818	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbenicillin indanyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbenicillin indanyl GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbenicillin indanyl GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbenicillin indanyl GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbenicillin indanyl GC-MS (TBDMS_1_2) - 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 - Carbenicillin indanyl 10V, Negative-QTOF	splash10-0gb9-0007900000-2d9f047a64484f2f79e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbenicillin indanyl 20V, Negative-QTOF	splash10-003u-2924200000-dd3bb4ce3702797224bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbenicillin indanyl 40V, Negative-QTOF	splash10-001l-5916200000-d2c640c07bd320bf2f2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbenicillin indanyl 10V, Positive-QTOF	splash10-03di-0912200000-33cfd8f45f48a66e0557	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbenicillin indanyl 20V, Positive-QTOF	splash10-08i0-0953000000-c3fbff29248b31069a14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbenicillin indanyl 40V, Positive-QTOF	splash10-014j-0900000000-4b837a08591b0e3aa0a2	2021-10-12	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

2477

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2575

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 Carbenicillin indanyl (HMDB0249675)

MOL for HMDB0249675 (Carbenicillin indanyl)

3D MOL for HMDB0249675 (Carbenicillin indanyl)

3D SDF for HMDB0249675 (Carbenicillin indanyl)

3D-SDF for HMDB0249675 (Carbenicillin indanyl)

PDB for HMDB0249675 (Carbenicillin indanyl)

3D PDB for HMDB0249675 (Carbenicillin indanyl)

SMILES for HMDB0249675 (Carbenicillin indanyl)

INCHI for HMDB0249675 (Carbenicillin indanyl)

Structure for HMDB0249675 (Carbenicillin indanyl)

3D Structure for HMDB0249675 (Carbenicillin indanyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra