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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:45 UTC

HMDB ID

HMDB0014827

Secondary Accession Numbers

HMDB14827

Metabolite Identification

Common Name

Cephaloglycin

Description

Cephaloglycin, also known as CEG or cefaloglicina, belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Cephaloglycin is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

689
  Mrv0541 02231214562D          

 29 31  0  0  1  0            999 V2000
    5.2223   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152   -2.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5276   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1223   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 18  1  0  0  0  0
 20 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0014827
     RDKit          3D
Cephaloglycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.8436   -1.6073   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -1.2780   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -0.6727   -2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.6829   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.5134   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.4519   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.7752    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.3550    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    2.5987    0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    0.6832    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.6958    0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.6450    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.3339    2.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    2.5011    0.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5955    1.6302    0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.9167    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    3.0186    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    1.0166    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3301    1.6051    1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.2969    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -0.2936   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -1.4484   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -2.6155   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -2.6081    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -1.4544    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.8927   -0.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1245    0.3091   -1.2206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.8912   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339   -1.2803   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299   -2.6986   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897   -1.0485   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -2.4269    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -2.0452   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    1.0495    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    3.4286    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.7187    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    0.7779    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    0.8288    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    2.1457    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    0.6034   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -1.4654   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -3.5010   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -3.5125    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.4334    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    2.5842   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.0275    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -1.8603   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28  6  1  0
 26 11  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
 10 34  1  0
 14 35  1  6
 15 36  1  0
 18 37  1  1
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  6
 28 46  1  0
 28 47  1  0
M  END

689
  Mrv0541 02231214562D          

 29 31  0  0  1  0            999 V2000
    5.2223   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152   -2.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5276   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1223   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 18  1  0  0  0  0
 20 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014827

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

> <INCHI_KEY>
FUBBGQLTSCSAON-PBFPGSCMSA-N

> <FORMULA>
C18H19N3O6S

> <MOLECULAR_WEIGHT>
405.425

> <EXACT_MASS>
405.099456045

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64055912926436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-7-[(2R)-2-amino-2-phenylacetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-2.9842465413384374

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.787101614623854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338954501407238

> <JCHEM_PKA_STRONGEST_BASIC>
7.4383533699090165

> <JCHEM_POLAR_SURFACE_AREA>
139.03

> <JCHEM_REFRACTIVITY>
99.89980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephaloglycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014827
     RDKit          3D
Cephaloglycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.8436   -1.6073   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -1.2780   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -0.6727   -2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.6829   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.5134   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.4519   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.7752    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.3550    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    2.5987    0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    0.6832    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.6958    0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.6450    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.3339    2.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    2.5011    0.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5955    1.6302    0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.9167    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    3.0186    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    1.0166    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3301    1.6051    1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.2969    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -0.2936   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -1.4484   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -2.6155   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -2.6081    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -1.4544    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.8927   -0.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1245    0.3091   -1.2206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.8912   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339   -1.2803   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299   -2.6986   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897   -1.0485   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -2.4269    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -2.0452   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    1.0495    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    3.4286    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.7187    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    0.7779    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    0.8288    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    2.1457    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    0.6034   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -1.4654   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -3.5010   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -3.5125    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.4334    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    2.5842   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.0275    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -1.8603   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28  6  1  0
 26 11  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
 10 34  1  0
 14 35  1  6
 15 36  1  0
 18 37  1  1
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  6
 28 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 689                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       9.748  -1.579   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      13.721   1.828   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.747   0.731   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.415   3.811   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.611  -0.024   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.082   3.811   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.414   3.041   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.082   0.731   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      13.721  -1.907   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      15.895  -4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.082  -0.809   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.635  -0.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.635   0.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748   1.501   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415   0.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415  -0.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   1.501   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.210  -1.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.748   3.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.297  -2.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.785  -2.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.187  -0.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.872  -3.298   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414   1.501   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.675  -0.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.360  -2.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.762  -1.416   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.080   0.731   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      11.398  -2.000   0.000  0.00  0.00           H+0
CONECT    1   11   16                                                       
CONECT    2   13                                                            
CONECT    3   17   24                                                       
CONECT    4   19                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7   24                                                            
CONECT    8   11   13   14                                                  
CONECT    9   12   18                                                       
CONECT   10   20                                                            
CONECT   11    1    8   12   29                                             
CONECT   12    9   11   13                                                  
CONECT   13    2    8   12                                                  
CONECT   14    8   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16    1   15                                                       
CONECT   17    3   15                                                       
CONECT   18    5    9   20                                                  
CONECT   19    4    6   14                                                  
CONECT   20   10   18   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   25                                                       
CONECT   23   21   26                                                       
CONECT   24    3    7   28                                                  
CONECT   25   22   27                                                       
CONECT   26   23   27                                                       
CONECT   27   25   26                                                       
CONECT   28   24                                                            
CONECT   29   11                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0014827
HETATM    1  C1  UNL     1      -6.844  -1.607  -1.035  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.423  -1.278  -1.289  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.989  -0.673  -2.274  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.477  -1.683  -0.336  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.149  -1.513  -0.325  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.260  -0.452  -0.070  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.477   0.775   0.292  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.768   1.355   0.553  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.906   2.599   0.867  1.00  0.00           O  
HETATM   10  O4  UNL     1      -4.941   0.683   0.511  1.00  0.00           O  
HETATM   11  N1  UNL     1      -1.361   1.696   0.468  1.00  0.00           N  
HETATM   12  C7  UNL     1      -0.642   2.645   1.265  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.935   3.334   2.264  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.591   2.501   0.453  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.596   1.630   0.966  1.00  0.00           N  
HETATM   16  C9  UNL     1       2.990   1.917   0.952  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.325   3.019   0.448  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.014   1.017   1.481  1.00  0.00           C  
HETATM   19  N3  UNL     1       5.330   1.605   1.321  1.00  0.00           N  
HETATM   20  C11 UNL     1       4.049  -0.297   0.775  1.00  0.00           C  
HETATM   21  C12 UNL     1       4.640  -0.294  -0.482  1.00  0.00           C  
HETATM   22  C13 UNL     1       4.737  -1.448  -1.245  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.227  -2.615  -0.721  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.642  -2.608   0.526  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.546  -1.454   1.287  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.378   1.893  -0.548  1.00  0.00           C  
HETATM   27  S1  UNL     1       0.125   0.309  -1.221  1.00  0.00           S  
HETATM   28  C18 UNL     1      -0.774  -0.891  -0.213  1.00  0.00           C  
HETATM   29  H1  UNL     1      -7.134  -1.280  -0.006  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.030  -2.699  -1.073  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.490  -1.048  -1.741  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.769  -2.427   0.357  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.813  -2.045  -1.343  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.854   1.050   0.385  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.013   3.429   0.041  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.301   0.719   1.381  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.803   0.778   2.552  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.025   0.829   1.351  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.403   2.146   0.432  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.055   0.603  -0.931  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.194  -1.465  -2.224  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.304  -3.501  -1.312  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.235  -3.512   0.956  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.089  -1.433   2.269  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.631   2.584  -1.390  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.381  -1.028   0.794  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.807  -1.860  -0.723  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   32   33
CONECT    6    7    7   28
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   34
CONECT   11   12   26
CONECT   12   13   13   14
CONECT   14   15   26   35
CONECT   15   16   36
CONECT   16   17   17   18
CONECT   18   19   20   37
CONECT   19   38   39
CONECT   20   21   21   25
CONECT   21   22   40
CONECT   22   23   23   41
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   44
CONECT   26   27   45
CONECT   27   28
CONECT   28   46   47
END

HMDB0014827
     RDKit          3D
Cephaloglycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.8436   -1.6073   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -1.2780   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -0.6727   -2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.6829   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.5134   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.4519   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.7752    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.3550    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    2.5987    0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    0.6832    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.6958    0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.6450    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.3339    2.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    2.5011    0.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5955    1.6302    0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.9167    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    3.0186    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    1.0166    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3301    1.6051    1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.2969    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -0.2936   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -1.4484   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -2.6155   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -2.6081    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -1.4544    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.8927   -0.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1245    0.3091   -1.2206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.8912   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339   -1.2803   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299   -2.6986   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897   -1.0485   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -2.4269    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -2.0452   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    1.0495    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    3.4286    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.7187    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    0.7779    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    0.8288    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    2.1457    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    0.6034   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -1.4654   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -3.5010   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -3.5125    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.4334    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    2.5842   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.0275    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -1.8603   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28  6  1  0
 26 11  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
 10 34  1  0
 14 35  1  6
 15 36  1  0
 18 37  1  1
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  6
 28 46  1  0
 28 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid	ChEBI
7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid	ChEBI
Cefaloglicina	ChEBI
Cefaloglycine	ChEBI
Cefaloglycinum	ChEBI
CEG	ChEBI
Cephaloglycine	ChEBI
Cephaoglycin acid	ChEBI
D-(-)-Cephaloglycin	ChEBI
D-Cephaloglycine	ChEBI
Cephaloglycin anhydrous	Kegg
Cephaloglycin anhdyous	Kegg
7-(2-D-a-Aminophenylacetamido)cephalosporanate	Generator
7-(2-D-a-Aminophenylacetamido)cephalosporanic acid	Generator
7-(2-D-alpha-Aminophenylacetamido)cephalosporanate	Generator
7-(2-D-Α-aminophenylacetamido)cephalosporanate	Generator
7-(2-D-Α-aminophenylacetamido)cephalosporanic acid	Generator
7-(D-a-Aminophenyl-acetamido)cephalosporanate	Generator
7-(D-a-Aminophenyl-acetamido)cephalosporanic acid	Generator
7-(D-alpha-Aminophenyl-acetamido)cephalosporanate	Generator
7-(D-Α-aminophenyl-acetamido)cephalosporanate	Generator
7-(D-Α-aminophenyl-acetamido)cephalosporanic acid	Generator
Cephaloglycin dihydrate	HMDB
Dihydrate, cephaloglycin	HMDB
Cephaloglycin	MeSH

Chemical Formula

C₁₈H₁₉N₃O₆S

Average Molecular Weight

405.425

Monoisotopic Molecular Weight

405.099456045

IUPAC Name

(6R,7R)-3-[(acetyloxy)methyl]-7-[(2R)-2-amino-2-phenylacetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

cephaloglycin

CAS Registry Number

3577-01-3

SMILES

[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

InChI Key

FUBBGQLTSCSAON-PBFPGSCMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
9-halo-steroid
Halo-steroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Fluorohydrin
Halohydrin
Secondary alcohol
Cyclic ketone
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organohalogen compound
Organofluoride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

11beta-hydroxy steroid (CHEBI:50885 )
17alpha-hydroxy steroid (CHEBI:50885 )
3-oxo Delta(4)-steroid (CHEBI:50885 )
20-oxo steroid (CHEBI:50885 )
fluorinated steroid (CHEBI:50885 )
mineralocorticoid (CHEBI:50885 )
21-hydroxy steroid (CHEBI:50885 )
C21-steroid (CHEBI:50885 )
C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives (C07004 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030103 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	237 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.15 g/L	Not Available
LogP	-0.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.54	ALOGPS
logP	-3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	7.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.9 m³·mol⁻¹	ChemAxon
Polarizability	37.64 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
DarkChem	[M+H]+	192.336	31661259
DarkChem	[M-H]-	188.568	31661259
DeepCCS	[M-2H]-	231.398	30932474
DeepCCS	[M+Na]+	207.412	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	192.5	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.35 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0563 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	119.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1611.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	303.9 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	421.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	533.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	796.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	348.1 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	1238.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	303.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	252.4 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	184.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cephaloglycin	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	4647.1	Standard polar	33892256
Cephaloglycin	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	2703.1	Standard non polar	33892256
Cephaloglycin	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	3429.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cephaloglycin,1TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=CC=C3)[C@H]2SC1	3221.1	Semi standard non polar	33892256
Cephaloglycin,1TMS,isomer #2	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[C@H]2SC1	3284.2	Semi standard non polar	33892256
Cephaloglycin,1TMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	3137.9	Semi standard non polar	33892256
Cephaloglycin,2TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[C@H]2SC1	3225.4	Semi standard non polar	33892256
Cephaloglycin,2TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[C@H]2SC1	3014.7	Standard non polar	33892256
Cephaloglycin,2TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[C@H]2SC1	4973.9	Standard polar	33892256
Cephaloglycin,2TMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	3067.7	Semi standard non polar	33892256
Cephaloglycin,2TMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	2986.0	Standard non polar	33892256
Cephaloglycin,2TMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	5145.2	Standard polar	33892256
Cephaloglycin,2TMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	3139.5	Semi standard non polar	33892256
Cephaloglycin,2TMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	3072.8	Standard non polar	33892256
Cephaloglycin,2TMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	4620.0	Standard polar	33892256
Cephaloglycin,2TMS,isomer #4	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3230.5	Semi standard non polar	33892256
Cephaloglycin,2TMS,isomer #4	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3101.7	Standard non polar	33892256
Cephaloglycin,2TMS,isomer #4	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4857.2	Standard polar	33892256
Cephaloglycin,3TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	3112.8	Semi standard non polar	33892256
Cephaloglycin,3TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	3123.3	Standard non polar	33892256
Cephaloglycin,3TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	4365.0	Standard polar	33892256
Cephaloglycin,3TMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3207.4	Semi standard non polar	33892256
Cephaloglycin,3TMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3153.8	Standard non polar	33892256
Cephaloglycin,3TMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4650.4	Standard polar	33892256
Cephaloglycin,3TMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3180.7	Semi standard non polar	33892256
Cephaloglycin,3TMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3208.8	Standard non polar	33892256
Cephaloglycin,3TMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4352.0	Standard polar	33892256
Cephaloglycin,4TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3187.6	Semi standard non polar	33892256
Cephaloglycin,4TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3263.4	Standard non polar	33892256
Cephaloglycin,4TMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4124.0	Standard polar	33892256
Cephaloglycin,1TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=CC=C3)[C@H]2SC1	3431.0	Semi standard non polar	33892256
Cephaloglycin,1TBDMS,isomer #2	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[C@H]2SC1	3453.8	Semi standard non polar	33892256
Cephaloglycin,1TBDMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3330.0	Semi standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[C@H]2SC1	3600.6	Semi standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[C@H]2SC1	3401.4	Standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[C@H]2SC1	4956.1	Standard polar	33892256
Cephaloglycin,2TBDMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3481.3	Semi standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3374.3	Standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5101.3	Standard polar	33892256
Cephaloglycin,2TBDMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3487.1	Semi standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3464.6	Standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4652.4	Standard polar	33892256
Cephaloglycin,2TBDMS,isomer #4	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3659.4	Semi standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #4	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3478.9	Standard non polar	33892256
Cephaloglycin,2TBDMS,isomer #4	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4802.1	Standard polar	33892256
Cephaloglycin,3TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3654.1	Semi standard non polar	33892256
Cephaloglycin,3TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3706.0	Standard non polar	33892256
Cephaloglycin,3TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4531.2	Standard polar	33892256
Cephaloglycin,3TBDMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3818.3	Semi standard non polar	33892256
Cephaloglycin,3TBDMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3713.9	Standard non polar	33892256
Cephaloglycin,3TBDMS,isomer #2	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4709.5	Standard polar	33892256
Cephaloglycin,3TBDMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3776.5	Semi standard non polar	33892256
Cephaloglycin,3TBDMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3786.2	Standard non polar	33892256
Cephaloglycin,3TBDMS,isomer #3	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4464.4	Standard polar	33892256
Cephaloglycin,4TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3951.8	Semi standard non polar	33892256
Cephaloglycin,4TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4010.7	Standard non polar	33892256
Cephaloglycin,4TBDMS,isomer #1	CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4327.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cephaloglycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-1eeacfc36b9f04a35c7c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cephaloglycin GC-MS (1 TMS) - 70eV, Positive	splash10-004i-2900100000-bf904d469f6a64516ca7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cephaloglycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Cephaloglycin 10V, Positive-QTOF	splash10-0aor-2964100000-336b895ce35617e52a13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 20V, Positive-QTOF	splash10-0a4i-2961000000-497ca6fb1f0eb94d6ac0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 40V, Positive-QTOF	splash10-0a4i-6910000000-8c2acee21fe03a2d11a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 10V, Negative-QTOF	splash10-000i-1924100000-ffc083742bea5a17b893	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 20V, Negative-QTOF	splash10-0a4r-7982000000-5b30a169999deff2a54c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 40V, Negative-QTOF	splash10-0a4l-9310000000-3ce8e6b000720967a74c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 10V, Positive-QTOF	splash10-0a4r-0449200000-0f6716f6760af7a05fa5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 20V, Positive-QTOF	splash10-05bk-0849000000-73db19e557c6a0910f3d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 40V, Positive-QTOF	splash10-0a4i-3942000000-a3f257cbe1558516bd7c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 10V, Negative-QTOF	splash10-00di-0009000000-aed17e3d7969bd39c1bc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 20V, Negative-QTOF	splash10-03di-4978200000-c97288bf9d9873438f5e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephaloglycin 40V, Negative-QTOF	splash10-052f-9510000000-9db5a42456028dd2afae	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00689	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00689	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00689

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18069

KEGG Compound ID

C13440

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cephaloglycin

METLIN ID

Not Available

PubChem Compound

19150

PDB ID

Not Available

ChEBI ID

34613

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

Tune BM, Hsu CY: The renal mitochondrial toxicity of beta-lactam antibiotics: in vitro effects of cephaloglycin and imipenem. J Am Soc Nephrol. 1990 Nov;1(5):815-21. [PubMed:2133431 ]
Tune BM, Fravert D, Hsu CY: Oxidative and mitochondrial toxic effects of cephalosporin antibiotics in the kidney. A comparative study of cephaloridine and cephaloglycin. Biochem Pharmacol. 1989 Mar 1;38(5):795-802. [PubMed:2930580 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 5

General function:: Involved in ion transmembrane transporter activity
Specific function:: Sodium-ion dependent, high affinity carnitine transporter. Involved in the active cellular uptake of carnitine. Transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Also relative uptake activity ratio of carnitine to TEA is 11.3
Gene Name:: SLC22A5
Uniprot ID:: O76082
Molecular weight:: 62751.1

References

Ohashi R, Tamai I, Yabuuchi H, Nezu JI, Oku A, Sai Y, Shimane M, Tsuji A: Na(+)-dependent carnitine transport by organic cation transporter (OCTN2): its pharmacological and toxicological relevance. J Pharmacol Exp Ther. 1999 Nov;291(2):778-84. [PubMed:10525100 ]

Showing metabocard for Cephaloglycin (HMDB0014827)

MOL for HMDB0014827 (Cephaloglycin)

3D MOL for HMDB0014827 (Cephaloglycin)

3D SDF for HMDB0014827 (Cephaloglycin)

3D-SDF for HMDB0014827 (Cephaloglycin)

PDB for HMDB0014827 (Cephaloglycin)

3D PDB for HMDB0014827 (Cephaloglycin)

SMILES for HMDB0014827 (Cephaloglycin)

INCHI for HMDB0014827 (Cephaloglycin)

Structure for HMDB0014827 (Cephaloglycin)

3D Structure for HMDB0014827 (Cephaloglycin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References