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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:33:43 UTC

Update Date

2021-09-26 23:11:44 UTC

HMDB ID

HMDB0256235

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cilligen

Description

6-amino-2-{[hydroxy({6-[(1-hydroxy-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl})methylidene]amino}hexanoic acid belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1]. Based on a literature review very few articles have been published on 6-amino-2-{[hydroxy({6-[(1-hydroxy-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl})methylidene]amino}hexanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cilligen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cilligen 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


  Mrv1652309112118342D          

 32 34  0  0  0  0            999 V2000
   -1.3819    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.9196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7458   -3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6710   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.7481    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
  3 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

HMDB0256235
     RDKit          3D
Cilligen
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.4562   -2.1027    2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -2.2947    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -3.7301    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.1511    2.0632 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.5166    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.8948   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.1856   -0.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    0.4195   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.3291    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    1.5573   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.6237   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    0.9802   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729    1.0433   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6876    1.7778    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980    2.4381    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963    2.3457    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.5693   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.9300   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.6079   -0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.9647    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.8719   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.2225   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -1.0601    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    0.0962   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -0.5274   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043    0.3418   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    1.0436   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602    1.8052   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6949    2.5111   -0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    0.3179    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -0.6939    1.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.5413    1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -2.9764    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -1.1282    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -2.1750    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -4.2125    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -4.2897    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -3.8411    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.4879    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.5554    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.8204   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    2.5425   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    1.4908   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    0.3992   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.5417   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    1.8276    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284    3.0147    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    2.8603    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.8496   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.8746    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.9200   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -1.4184   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.9857   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498   -0.3046   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    1.0863   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    0.4158    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122    1.8338    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1665    2.4589   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2896    1.0634   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092    2.1568    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6604    2.2684   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    2.4163    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20  2  1  0
 19  5  1  0
 16 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 32 62  1  0
M  END


  Mrv1652309112118342D          

 32 34  0  0  0  0            999 V2000
   -1.3819    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.9196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7458   -3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6710   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.7481    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
  3 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256235

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N4O5S/c1-22(2)17(18(28)24-14(21(30)31)10-6-7-11-23)26-19(29)16(20(26)32-22)25-15(27)12-13-8-4-3-5-9-13/h3-5,8-9,14,16-17,20H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)

> <INCHI_KEY>
INLLJVOEAABJFM-UHFFFAOYSA-N

> <FORMULA>
C22H30N4O5S

> <MOLECULAR_WEIGHT>
462.57

> <EXACT_MASS>
462.193691256

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.43540369177144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-{[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}hexanoic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-1.8507040283948017

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.071711092900738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.580309068251895

> <JCHEM_PKA_STRONGEST_BASIC>
10.199361879803243

> <JCHEM_POLAR_SURFACE_AREA>
141.82999999999998

> <JCHEM_REFRACTIVITY>
119.13739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-{[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256235
     RDKit          3D
Cilligen
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.4562   -2.1027    2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -2.2947    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -3.7301    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.1511    2.0632 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.5166    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.8948   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.1856   -0.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    0.4195   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.3291    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    1.5573   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.6237   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    0.9802   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729    1.0433   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6876    1.7778    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980    2.4381    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963    2.3457    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.5693   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.9300   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.6079   -0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.9647    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.8719   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.2225   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -1.0601    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    0.0962   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -0.5274   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043    0.3418   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    1.0436   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602    1.8052   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6949    2.5111   -0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    0.3179    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -0.6939    1.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.5413    1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -2.9764    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -1.1282    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -2.1750    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -4.2125    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -4.2897    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -3.8411    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.4879    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.5554    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.8204   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    2.5425   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    1.4908   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    0.3992   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.5417   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    1.8276    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284    3.0147    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    2.8603    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.8496   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.8746    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.9200   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -1.4184   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.9857   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498   -0.3046   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    1.0863   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    0.4158    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122    1.8338    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1665    2.4589   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2896    1.0634   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092    2.1568    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6604    2.2684   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    2.4163    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20  2  1  0
 19  5  1  0
 16 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 32 62  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.580   2.928   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.741   1.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.580  -0.135   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.986  -0.762   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.017   0.383   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -4.247   1.717   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -6.161  -0.648   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.131  -1.792   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.211  -3.330   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -7.699  -0.567   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -8.538  -1.859   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.839  -3.231   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.076  -1.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.915  -3.069   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.215  -4.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.054  -5.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.592  -5.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.291  -4.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.452  -2.989   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.246  -0.905   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.246  -2.445   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.088  -0.135   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.421  -0.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.755  -0.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.089  -0.905   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.423  -0.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.756  -0.905   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.090  -0.135   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.421  -2.445   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.755  -3.215   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.201   1.396   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   32                                             
CONECT    3    2    4   20                                                  
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                                                       
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    3   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0256235
HETATM    1  C1  UNL     1      -1.456  -2.103   2.510  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.276  -2.295   1.636  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.194  -3.730   1.716  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.086  -1.151   2.063  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.408  -0.517   0.394  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.769  -0.895  -0.151  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.546   0.186  -0.707  1.00  0.00           N  
HETATM    8  C6  UNL     1       4.898   0.420  -0.425  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.525  -0.329   0.357  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.604   1.557  -1.048  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.031   1.624  -0.614  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.047   0.980  -1.297  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.373   1.043  -0.890  1.00  0.00           C  
HETATM   14  C11 UNL     1       9.688   1.778   0.240  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.698   2.438   0.954  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.396   2.346   0.511  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.945  -1.569  -1.206  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.260  -1.930  -2.375  1.00  0.00           O  
HETATM   19  N2  UNL     1       0.789  -1.608  -0.379  1.00  0.00           N  
HETATM   20  C15 UNL     1      -0.483  -1.965   0.182  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.441  -0.872  -0.068  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.081   0.222  -0.561  1.00  0.00           O  
HETATM   23  N3  UNL     1      -2.798  -1.060   0.252  1.00  0.00           N  
HETATM   24  C17 UNL     1      -3.737   0.096  -0.023  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.758  -0.527  -0.925  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.804   0.342  -1.438  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.733   1.044  -0.503  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.760   1.805  -1.363  1.00  0.00           C  
HETATM   29  N4  UNL     1      -8.695   2.511  -0.539  1.00  0.00           N  
HETATM   30  C22 UNL     1      -4.312   0.318   1.327  1.00  0.00           C  
HETATM   31  O4  UNL     1      -4.653  -0.694   1.996  1.00  0.00           O  
HETATM   32  O5  UNL     1      -4.490   1.541   1.900  1.00  0.00           O  
HETATM   33  H1  UNL     1      -2.128  -2.976   2.413  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.939  -1.128   2.466  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.066  -2.175   3.575  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.055  -4.212   2.675  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.375  -4.290   0.929  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.261  -3.841   1.443  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.070   0.488   0.177  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.304  -1.555   0.530  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.040   0.820  -1.361  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.162   2.543  -0.786  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.581   1.491  -2.167  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.804   0.399  -2.190  1.00  0.00           H  
HETATM   45  H13 UNL     1      10.167   0.542  -1.422  1.00  0.00           H  
HETATM   46  H14 UNL     1      10.736   1.828   0.562  1.00  0.00           H  
HETATM   47  H15 UNL     1       8.928   3.015   1.837  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.627   2.860   1.067  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.879  -2.850  -0.381  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.262  -1.875   0.644  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.178   0.920  -0.439  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.244  -1.418  -0.404  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.235  -0.986  -1.834  1.00  0.00           H  
HETATM   54  H22 UNL     1      -6.450  -0.305  -2.138  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.378   1.086  -2.177  1.00  0.00           H  
HETATM   56  H24 UNL     1      -7.194   0.416   0.257  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.112   1.834   0.018  1.00  0.00           H  
HETATM   58  H26 UNL     1      -7.167   2.459  -2.026  1.00  0.00           H  
HETATM   59  H27 UNL     1      -8.290   1.063  -1.995  1.00  0.00           H  
HETATM   60  H28 UNL     1      -8.609   2.157   0.448  1.00  0.00           H  
HETATM   61  H29 UNL     1      -9.660   2.268  -0.851  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.241   2.416   1.437  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   20
CONECT    3   36   37   38
CONECT    4    5
CONECT    5    6   19   39
CONECT    6    7   17   40
CONECT    7    8   41
CONECT    8    9    9   10
CONECT   10   11   42   43
CONECT   11   12   12   16
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   48
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   49
CONECT   21   22   22   23
CONECT   23   24   50
CONECT   24   25   30   51
CONECT   25   26   52   53
CONECT   26   27   54   55
CONECT   27   28   56   57
CONECT   28   29   58   59
CONECT   29   60   61
CONECT   30   31   31   32
CONECT   32   62
END

HMDB0256235
     RDKit          3D
Cilligen
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.4562   -2.1027    2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -2.2947    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -3.7301    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.1511    2.0632 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.5166    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.8948   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.1856   -0.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    0.4195   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.3291    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    1.5573   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.6237   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    0.9802   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729    1.0433   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6876    1.7778    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980    2.4381    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963    2.3457    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.5693   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.9300   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.6079   -0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.9647    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.8719   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.2225   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -1.0601    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    0.0962   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -0.5274   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043    0.3418   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    1.0436   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602    1.8052   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6949    2.5111   -0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    0.3179    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -0.6939    1.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.5413    1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -2.9764    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -1.1282    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -2.1750    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -4.2125    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -4.2897    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -3.8411    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.4879    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.5554    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.8204   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    2.5425   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    1.4908   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    0.3992   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.5417   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    1.8276    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284    3.0147    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    2.8603    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.8496   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.8746    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.9200   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -1.4184   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.9857   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498   -0.3046   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    1.0863   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    0.4158    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122    1.8338    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1665    2.4589   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2896    1.0634   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092    2.1568    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6604    2.2684   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    2.4163    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20  2  1  0
 19  5  1  0
 16 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 32 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Amino-2-{[hydroxy({6-[(1-hydroxy-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl})methylidene]amino}hexanoate	Generator

Chemical Formula

C₂₂H₃₀N₄O₅S

Average Molecular Weight

462.57

Monoisotopic Molecular Weight

462.193691256

IUPAC Name

6-amino-2-{[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}hexanoic acid

Traditional Name

6-amino-2-{[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}hexanoic acid

CAS Registry Number

Not Available

SMILES

CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN)C(O)=O

InChI Identifier

InChI=1S/C22H30N4O5S/c1-22(2)17(18(28)24-14(21(30)31)10-6-7-11-23)26-19(29)16(20(26)32-22)25-15(27)12-13-8-4-3-5-9-13/h3-5,8-9,14,16-17,20H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)

InChI Key

INLLJVOEAABJFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Penicillins

Alternative Parents

Substituents

Penicillin
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenylacetamide
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Thiazolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid or derivatives
Azetidine
Carboxamide group
Amino acid
Hemithioaminal
Thioether
Dialkylthioether
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary amine
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Amine
Organooxygen compound
Organic oxygen 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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.9	ALOGPS
logP	-1.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	119.14 m³·mol⁻¹	ChemAxon
Polarizability	48.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.295	30932474
DeepCCS	[M-H]-	205.937	30932474
DeepCCS	[M-2H]-	239.937	30932474
DeepCCS	[M+Na]+	215.166	30932474
AllCCS	[M+H]+	204.9	32859911
AllCCS	[M+H-H2O]+	203.3	32859911
AllCCS	[M+NH4]+	206.4	32859911
AllCCS	[M+Na]+	206.8	32859911
AllCCS	[M-H]-	198.4	32859911
AllCCS	[M+Na-2H]-	199.6	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cilligen	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN)C(O)=O	4658.0	Standard polar	33892256
Cilligen	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN)C(O)=O	3213.9	Standard non polar	33892256
Cilligen	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN)C(O)=O	3746.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cilligen,2TMS,isomer #1	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	3709.9	Semi standard non polar	33892256
Cilligen,2TMS,isomer #1	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	3543.5	Standard non polar	33892256
Cilligen,2TMS,isomer #1	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4773.1	Standard polar	33892256
Cilligen,2TMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	3516.1	Semi standard non polar	33892256
Cilligen,2TMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	3546.5	Standard non polar	33892256
Cilligen,2TMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	5004.8	Standard polar	33892256
Cilligen,2TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3513.7	Semi standard non polar	33892256
Cilligen,2TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3529.9	Standard non polar	33892256
Cilligen,2TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5018.4	Standard polar	33892256
Cilligen,2TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O	3655.7	Semi standard non polar	33892256
Cilligen,2TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O	3613.5	Standard non polar	33892256
Cilligen,2TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O	4834.5	Standard polar	33892256
Cilligen,2TMS,isomer #5	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3671.6	Semi standard non polar	33892256
Cilligen,2TMS,isomer #5	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3604.7	Standard non polar	33892256
Cilligen,2TMS,isomer #5	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4827.2	Standard polar	33892256
Cilligen,2TMS,isomer #6	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3870.5	Semi standard non polar	33892256
Cilligen,2TMS,isomer #6	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3703.5	Standard non polar	33892256
Cilligen,2TMS,isomer #6	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4998.7	Standard polar	33892256
Cilligen,2TMS,isomer #7	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	3501.4	Semi standard non polar	33892256
Cilligen,2TMS,isomer #7	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	3576.1	Standard non polar	33892256
Cilligen,2TMS,isomer #7	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	5012.2	Standard polar	33892256
Cilligen,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	3578.0	Semi standard non polar	33892256
Cilligen,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	3622.7	Standard non polar	33892256
Cilligen,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4499.1	Standard polar	33892256
Cilligen,3TMS,isomer #2	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3585.3	Semi standard non polar	33892256
Cilligen,3TMS,isomer #2	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3599.4	Standard non polar	33892256
Cilligen,3TMS,isomer #2	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4504.7	Standard polar	33892256
Cilligen,3TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3778.9	Semi standard non polar	33892256
Cilligen,3TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3674.8	Standard non polar	33892256
Cilligen,3TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4657.4	Standard polar	33892256
Cilligen,3TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3466.5	Semi standard non polar	33892256
Cilligen,3TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3588.7	Standard non polar	33892256
Cilligen,3TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4762.6	Standard polar	33892256
Cilligen,3TMS,isomer #5	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3578.2	Semi standard non polar	33892256
Cilligen,3TMS,isomer #5	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3663.3	Standard non polar	33892256
Cilligen,3TMS,isomer #5	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4554.5	Standard polar	33892256
Cilligen,3TMS,isomer #6	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3753.8	Semi standard non polar	33892256
Cilligen,3TMS,isomer #6	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3740.8	Standard non polar	33892256
Cilligen,3TMS,isomer #6	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4724.1	Standard polar	33892256
Cilligen,3TMS,isomer #7	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3772.6	Semi standard non polar	33892256
Cilligen,3TMS,isomer #7	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3730.8	Standard non polar	33892256
Cilligen,3TMS,isomer #7	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4710.7	Standard polar	33892256
Cilligen,4TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3544.3	Semi standard non polar	33892256
Cilligen,4TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3678.7	Standard non polar	33892256
Cilligen,4TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4229.2	Standard polar	33892256
Cilligen,4TMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3717.7	Semi standard non polar	33892256
Cilligen,4TMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3749.1	Standard non polar	33892256
Cilligen,4TMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4387.3	Standard polar	33892256
Cilligen,4TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3730.0	Semi standard non polar	33892256
Cilligen,4TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3724.8	Standard non polar	33892256
Cilligen,4TMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4387.8	Standard polar	33892256
Cilligen,4TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3749.5	Semi standard non polar	33892256
Cilligen,4TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3783.7	Standard non polar	33892256
Cilligen,4TMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4434.0	Standard polar	33892256
Cilligen,5TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3715.4	Semi standard non polar	33892256
Cilligen,5TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3795.1	Standard non polar	33892256
Cilligen,5TMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4142.7	Standard polar	33892256
Cilligen,2TBDMS,isomer #1	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4144.3	Semi standard non polar	33892256
Cilligen,2TBDMS,isomer #1	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3928.3	Standard non polar	33892256
Cilligen,2TBDMS,isomer #1	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4855.3	Standard polar	33892256
Cilligen,2TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3988.3	Semi standard non polar	33892256
Cilligen,2TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3929.1	Standard non polar	33892256
Cilligen,2TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	5038.9	Standard polar	33892256
Cilligen,2TBDMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3986.0	Semi standard non polar	33892256
Cilligen,2TBDMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3919.8	Standard non polar	33892256
Cilligen,2TBDMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5044.7	Standard polar	33892256
Cilligen,2TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	4084.0	Semi standard non polar	33892256
Cilligen,2TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	3970.3	Standard non polar	33892256
Cilligen,2TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	4902.7	Standard polar	33892256
Cilligen,2TBDMS,isomer #5	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4097.9	Semi standard non polar	33892256
Cilligen,2TBDMS,isomer #5	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3960.2	Standard non polar	33892256
Cilligen,2TBDMS,isomer #5	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4889.9	Standard polar	33892256
Cilligen,2TBDMS,isomer #6	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4278.4	Semi standard non polar	33892256
Cilligen,2TBDMS,isomer #6	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4031.6	Standard non polar	33892256
Cilligen,2TBDMS,isomer #6	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5026.3	Standard polar	33892256
Cilligen,2TBDMS,isomer #7	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3982.0	Semi standard non polar	33892256
Cilligen,2TBDMS,isomer #7	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3937.6	Standard non polar	33892256
Cilligen,2TBDMS,isomer #7	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	5032.1	Standard polar	33892256
Cilligen,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4195.8	Semi standard non polar	33892256
Cilligen,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4141.5	Standard non polar	33892256
Cilligen,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4644.2	Standard polar	33892256
Cilligen,3TBDMS,isomer #2	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4191.2	Semi standard non polar	33892256
Cilligen,3TBDMS,isomer #2	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4123.8	Standard non polar	33892256
Cilligen,3TBDMS,isomer #2	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4645.0	Standard polar	33892256
Cilligen,3TBDMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4393.6	Semi standard non polar	33892256
Cilligen,3TBDMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4189.6	Standard non polar	33892256
Cilligen,3TBDMS,isomer #3	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4751.3	Standard polar	33892256
Cilligen,3TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4106.5	Semi standard non polar	33892256
Cilligen,3TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4107.2	Standard non polar	33892256
Cilligen,3TBDMS,isomer #4	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4817.4	Standard polar	33892256
Cilligen,3TBDMS,isomer #5	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4191.4	Semi standard non polar	33892256
Cilligen,3TBDMS,isomer #5	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4158.2	Standard non polar	33892256
Cilligen,3TBDMS,isomer #5	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4679.1	Standard polar	33892256
Cilligen,3TBDMS,isomer #6	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4395.5	Semi standard non polar	33892256
Cilligen,3TBDMS,isomer #6	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4233.3	Standard non polar	33892256
Cilligen,3TBDMS,isomer #6	CC1(C)SC2C(N(C(=O)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4802.1	Standard polar	33892256
Cilligen,3TBDMS,isomer #7	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4373.0	Semi standard non polar	33892256
Cilligen,3TBDMS,isomer #7	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4212.9	Standard non polar	33892256
Cilligen,3TBDMS,isomer #7	CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4786.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9101100000-960e0ca9efb162412c9d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilligen GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

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

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

15074472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20480250

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 Cilligen (HMDB0256235)

MOL for HMDB0256235 (Cilligen)

3D MOL for HMDB0256235 (Cilligen)

3D SDF for HMDB0256235 (Cilligen)

3D-SDF for HMDB0256235 (Cilligen)

PDB for HMDB0256235 (Cilligen)

3D PDB for HMDB0256235 (Cilligen)

SMILES for HMDB0256235 (Cilligen)

INCHI for HMDB0256235 (Cilligen)

Structure for HMDB0256235 (Cilligen)

3D Structure for HMDB0256235 (Cilligen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra