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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:56 UTC

HMDB ID

HMDB0015321

Secondary Accession Numbers

HMDB15321

Metabolite Identification

Common Name

Clindamycin

Description

Clindamycin, also known as cleocin or 7-CDL, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Clindamycin is a drug. Clindamycin is a semisynthetic lincosamide antibiotic that has largely replaced lincomycin due to an improved side effect profile. Clindamycin is a very strong basic compound (based on its pKa). In humans, clindamycin is involved in clindamycin action pathway. Orally and parenterally administered clindamycin has been associated with severe colitis (pseudomembranous colitis) which may result in patient death. Use of the topical formulation of clindamycin results in absorption of the antibiotic from the skin surface. Clindamycin is a potentially toxic compound. Rapidly absorbed after oral administration with peak serum concentrations observed after about 45 minutes. Oral; topical; parenteral (intramuscular, intravenous). Systemic/vaginal clindamycin inhibits protein synthesis of bacteria by binding to the 50S ribosomal subunits of the bacteria.

Structure

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


  Mrv0541 02231215182D          

 27 28  0  0  0  0            999 V2000
    3.4062    2.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1207    0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8352    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062   -0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    0.8687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9773    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8352    2.1063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.3438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    1.6938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9507    1.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1643   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  6  0  0  0
  5  6  1  1  0  0  0
  7  8  1  1  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 19 26  1  6  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0015321
     RDKit          3D
Clindamycin
 60 61  0  0  0  0  0  0  0  0999 V2000
    3.9002    1.8823    2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    0.7914    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.9610    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.0019    0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5441   -0.2586    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.9442   -1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0272   -0.9218   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.3769   -2.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -1.4923   -0.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.4640   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -2.8617   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -3.6261   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -3.7656   -2.7064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.7075   -0.3435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8185    0.5815   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.3416    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7492    1.3429    2.3290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    2.3619    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.9171    0.8271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1170   -0.1983    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.5565   -0.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0560    1.6245   -1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -0.6809   -1.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6419   -2.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.3249   -1.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -0.4726   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    1.0420   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    2.6120    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.4258    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    2.4720    3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    0.8186    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -0.2292    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.1935    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.9422    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.9062    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.0314    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -0.9118    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -2.0192   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.9443    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.9631   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.7761   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -3.1248    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -4.6580   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -3.7943    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.2724    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    2.3906    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    2.3702    3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    3.4415    3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    2.0516    4.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    1.7673    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -0.1665    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    0.4244   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    2.1383   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069   -1.5772   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.2920   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.3859   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -1.4462   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.5503   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    1.7363   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.3665   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  5 37  1  0
  6 38  1  1
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  1
 16 46  1  6
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  1
 20 51  1  0
 21 52  1  1
 22 53  1  0
 23 54  1  6
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
M  END


  Mrv0541 02231215182D          

 27 28  0  0  0  0            999 V2000
    3.4062    2.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1207    0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8352    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062   -0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    0.8687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9773    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8352    2.1063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.3438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    1.6938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9507    1.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1643   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  6  0  0  0
  5  6  1  1  0  0  0
  7  8  1  1  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 19 26  1  6  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015321

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1

> <INCHI_KEY>
KDLRVYVGXIQJDK-NOWPCOIGSA-N

> <FORMULA>
C18H33ClN2O5S

> <MOLECULAR_WEIGHT>
424.983

> <EXACT_MASS>
424.179870573

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48588320838823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.0377376403333325

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.750234668825211

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16372171237452

> <JCHEM_PKA_STRONGEST_BASIC>
7.551843160518415

> <JCHEM_POLAR_SURFACE_AREA>
102.25999999999999

> <JCHEM_REFRACTIVITY>
105.71729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clindamycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015321
     RDKit          3D
Clindamycin
 60 61  0  0  0  0  0  0  0  0999 V2000
    3.9002    1.8823    2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    0.7914    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.9610    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.0019    0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5441   -0.2586    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.9442   -1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0272   -0.9218   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.3769   -2.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -1.4923   -0.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.4640   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -2.8617   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -3.6261   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -3.7656   -2.7064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.7075   -0.3435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8185    0.5815   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.3416    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7492    1.3429    2.3290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    2.3619    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.9171    0.8271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1170   -0.1983    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.5565   -0.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0560    1.6245   -1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -0.6809   -1.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6419   -2.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.3249   -1.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -0.4726   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    1.0420   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    2.6120    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.4258    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    2.4720    3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    0.8186    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -0.2292    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.1935    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.9422    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.9062    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.0314    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -0.9118    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -2.0192   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.9443    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.9631   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.7761   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -3.1248    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -4.6580   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -3.7943    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.2724    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    2.3906    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    2.3702    3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    3.4415    3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    2.0516    4.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    1.7673    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -0.1665    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    0.4244   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    2.1383   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069   -1.5772   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.2920   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.3859   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -1.4462   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.5503   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    1.7363   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.3665   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  5 37  1  0
  6 38  1  1
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  1
 16 46  1  6
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  1
 20 51  1  0
 21 52  1  1
 22 53  1  0
 23 54  1  6
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       6.358   3.932   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.692   3.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.692   1.622   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.026   0.852   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.358   0.852   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.358  -0.688   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.025   1.622   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.691   0.852   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.025   3.162   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       9.026   3.932   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       9.026   5.472   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.357   6.242   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.691   5.472   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       5.025   6.242   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       3.691   3.932   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.357   3.162   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.680   2.392   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.310   1.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.310   3.162   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.775   3.638   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.545   4.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.775   1.146   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.173  -0.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.661  -0.740   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.059  -2.228   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.024   3.932   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.024   5.472   0.000  0.00  0.00           O+0
CONECT    1    9    2                                                       
CONECT    2    1    3   10                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    9    5    8                                                  
CONECT    8    7                                                            
CONECT    9    1    7   15                                                  
CONECT   10    2   11                                                       
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15    9   13   16                                                  
CONECT   16   15   26                                                       
CONECT   17   20   22                                                       
CONECT   18   22   19                                                       
CONECT   19   26   20   18                                                  
CONECT   20   17   19   21                                                  
CONECT   21   20                                                            
CONECT   22   17   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   16   19   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0015321
HETATM    1  C1  UNL     1       3.900   1.882   2.925  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.634   0.791   2.218  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.696   0.961   0.728  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.331   1.002   0.087  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.544  -0.259   0.335  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.413  -0.944  -1.015  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.027  -0.922  -1.510  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.781  -0.377  -2.614  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.056  -1.492  -0.793  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.417  -1.464  -1.292  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.972  -2.862  -1.452  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.995  -3.626  -0.150  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -1.099  -3.766  -2.706  1.00  0.00          CL  
HETATM   14  C11 UNL     1      -2.333  -0.708  -0.343  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.818   0.581  -0.224  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.525   1.342   0.698  1.00  0.00           C  
HETATM   17  S1  UNL     1      -1.749   1.343   2.329  1.00  0.00           S  
HETATM   18  C13 UNL     1      -2.747   2.362   3.447  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.978   0.917   0.827  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.117  -0.198   1.649  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.451   0.557  -0.559  1.00  0.00           C  
HETATM   22  O4  UNL     1      -4.056   1.624  -1.397  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.704  -0.681  -1.002  1.00  0.00           C  
HETATM   24  O5  UNL     1      -3.572  -0.642  -2.401  1.00  0.00           O  
HETATM   25  N2  UNL     1       3.370  -0.325  -1.872  1.00  0.00           N  
HETATM   26  C17 UNL     1       3.152  -0.473  -3.270  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.531   1.042  -1.420  1.00  0.00           C  
HETATM   28  H1  UNL     1       3.440   2.612   2.245  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.136   1.426   3.616  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.565   2.472   3.619  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.697   0.819   2.582  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.271  -0.229   2.511  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.351   0.194   0.302  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.173   1.942   0.528  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.803   1.906   0.433  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.527   0.031   0.657  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.965  -0.912   1.100  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.689  -2.019  -0.844  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.140  -1.944   0.121  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.433  -0.963  -2.261  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.020  -2.776  -1.786  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.434  -3.125   0.642  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.595  -4.658  -0.362  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.027  -3.794   0.221  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.366  -1.272   0.605  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.533   2.391   0.324  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.825   2.370   3.166  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.425   3.441   3.395  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.623   2.052   4.509  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.575   1.767   1.240  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.491  -0.166   2.417  1.00  0.00           H  
HETATM   52  H25 UNL     1      -5.551   0.424  -0.610  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.849   2.138  -1.632  1.00  0.00           H  
HETATM   54  H27 UNL     1      -4.307  -1.577  -0.754  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.362   0.292  -2.634  1.00  0.00           H  
HETATM   56  H29 UNL     1       2.653   0.386  -3.763  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.667  -1.446  -3.463  1.00  0.00           H  
HETATM   58  H31 UNL     1       4.161  -0.550  -3.752  1.00  0.00           H  
HETATM   59  H32 UNL     1       2.830   1.736  -1.906  1.00  0.00           H  
HETATM   60  H33 UNL     1       4.558   1.367  -1.689  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   27   35
CONECT    5    6   36   37
CONECT    6    7   25   38
CONECT    7    8    8    9
CONECT    9   10   39
CONECT   10   11   14   40
CONECT   11   12   13   41
CONECT   12   42   43   44
CONECT   14   15   23   45
CONECT   15   16
CONECT   16   17   19   46
CONECT   17   18
CONECT   18   47   48   49
CONECT   19   20   21   50
CONECT   20   51
CONECT   21   22   23   52
CONECT   22   53
CONECT   23   24   54
CONECT   24   55
CONECT   25   26   27
CONECT   26   56   57   58
CONECT   27   59   60
END

HMDB0015321
     RDKit          3D
Clindamycin
 60 61  0  0  0  0  0  0  0  0999 V2000
    3.9002    1.8823    2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    0.7914    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.9610    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.0019    0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5441   -0.2586    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.9442   -1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0272   -0.9218   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.3769   -2.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -1.4923   -0.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.4640   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -2.8617   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -3.6261   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -3.7656   -2.7064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.7075   -0.3435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8185    0.5815   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.3416    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7492    1.3429    2.3290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    2.3619    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.9171    0.8271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1170   -0.1983    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.5565   -0.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0560    1.6245   -1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -0.6809   -1.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6419   -2.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.3249   -1.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -0.4726   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    1.0420   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    2.6120    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.4258    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    2.4720    3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    0.8186    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -0.2292    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.1935    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.9422    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.9062    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.0314    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -0.9118    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -2.0192   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.9443    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.9631   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.7761   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -3.1248    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -4.6580   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -3.7943    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.2724    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    2.3906    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    2.3702    3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    3.4415    3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    2.0516    4.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    1.7673    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -0.1665    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    0.4244   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    2.1383   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069   -1.5772   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.2920   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.3859   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -1.4462   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.5503   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    1.7363   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.3665   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  5 37  1  0
  6 38  1  1
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  1
 16 46  1  6
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  1
 20 51  1  0
 21 52  1  1
 22 53  1  0
 23 54  1  6
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7(S)-Chloro-7-deoxylincomycin	ChEBI
7-CDL	ChEBI
Cleocin	ChEBI
Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside	ChEBI
CLDM	Kegg
Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-a-D-galacto-octopyranoside	Generator
Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-α-D-galacto-octopyranoside	Generator
Clindamycin phosphate	HMDB
7 Chloro 7 deoxylincomycin	HMDB
Clindamycin monohydrochloride, monohydrate	HMDB
Hydrochloride, clindamycin	HMDB
Monohydrate clindamycin monohydrochloride	HMDB
7-Chloro-7-deoxylincomycin	HMDB
Chlolincocin	HMDB
Clindamycin hydrochloride	HMDB
Monohydrochloride, clindamycin	HMDB
Monohydrochloride, monohydrate clindamycin	HMDB
Chlorlincocin	HMDB
Clindamycin monohydrochloride	HMDB
Dalacin C	HMDB

Chemical Formula

C₁₈H₃₃ClN₂O₅S

Average Molecular Weight

424.983

Monoisotopic Molecular Weight

424.179870573

IUPAC Name

(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide

Traditional Name

clindamycin

CAS Registry Number

18323-44-9

SMILES

CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1

InChI Key

KDLRVYVGXIQJDK-NOWPCOIGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid amide
Glycosyl compound
S-glycosyl compound
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monosaccharide
Oxane
N-alkylpyrrolidine
Monothioacetal
Pyrrolidine
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Polyol
Oxacycle
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alkyl chloride
Alcohol
Organic oxygen compound
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Alkyl halide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:3745 )
pyrrolidinecarboxamide (CHEBI:3745 )
carbohydrate-containing antibiotic (CHEBI:3745 )
S-glycosyl compound (CHEBI:3745 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Clindamycin Action Pathway (PathBank: SMP0000249)
Clindamycin Pathway (HMDB: HMDB0015321)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 °C (hydrochloride salt)	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.1 g/L	Not Available
LogP	1.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.1 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.04	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	7.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.72 m³·mol⁻¹	ChemAxon
Polarizability	44.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.002	30932474
DeepCCS	[M-H]-	192.648	30932474
DeepCCS	[M-2H]-	225.887	30932474
DeepCCS	[M+Na]+	200.915	30932474
AllCCS	[M+H]+	200.6	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	197.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clindamycin	CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	3742.3	Standard polar	33892256
Clindamycin	CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	2976.2	Standard non polar	33892256
Clindamycin	CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	3097.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clindamycin,1TMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)N(C)C1	2930.3	Semi standard non polar	33892256
Clindamycin,1TMS,isomer #2	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C1	2935.3	Semi standard non polar	33892256
Clindamycin,1TMS,isomer #3	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C1	2934.7	Semi standard non polar	33892256
Clindamycin,1TMS,isomer #4	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C1	2931.3	Semi standard non polar	33892256
Clindamycin,2TMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C1	2932.0	Semi standard non polar	33892256
Clindamycin,2TMS,isomer #2	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C1	2906.3	Semi standard non polar	33892256
Clindamycin,2TMS,isomer #3	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C1	2942.6	Semi standard non polar	33892256
Clindamycin,2TMS,isomer #4	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C1	2931.4	Semi standard non polar	33892256
Clindamycin,2TMS,isomer #5	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C1	2936.8	Semi standard non polar	33892256
Clindamycin,2TMS,isomer #6	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2934.3	Semi standard non polar	33892256
Clindamycin,3TMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C1	2926.3	Semi standard non polar	33892256
Clindamycin,3TMS,isomer #2	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C1	2960.0	Semi standard non polar	33892256
Clindamycin,3TMS,isomer #3	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2955.5	Semi standard non polar	33892256
Clindamycin,3TMS,isomer #4	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2958.9	Semi standard non polar	33892256
Clindamycin,4TMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3008.8	Semi standard non polar	33892256
Clindamycin,4TMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3004.5	Standard non polar	33892256
Clindamycin,4TMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3283.8	Standard polar	33892256
Clindamycin,1TBDMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)N(C)C1	3164.1	Semi standard non polar	33892256
Clindamycin,1TBDMS,isomer #2	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C1	3164.0	Semi standard non polar	33892256
Clindamycin,1TBDMS,isomer #3	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3166.9	Semi standard non polar	33892256
Clindamycin,1TBDMS,isomer #4	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3175.6	Semi standard non polar	33892256
Clindamycin,2TBDMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C1	3366.7	Semi standard non polar	33892256
Clindamycin,2TBDMS,isomer #2	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3359.5	Semi standard non polar	33892256
Clindamycin,2TBDMS,isomer #3	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3405.6	Semi standard non polar	33892256
Clindamycin,2TBDMS,isomer #4	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3363.9	Semi standard non polar	33892256
Clindamycin,2TBDMS,isomer #5	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3386.5	Semi standard non polar	33892256
Clindamycin,2TBDMS,isomer #6	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3392.4	Semi standard non polar	33892256
Clindamycin,3TBDMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3506.8	Semi standard non polar	33892256
Clindamycin,3TBDMS,isomer #2	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3593.6	Semi standard non polar	33892256
Clindamycin,3TBDMS,isomer #3	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3595.2	Semi standard non polar	33892256
Clindamycin,3TBDMS,isomer #4	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3579.7	Semi standard non polar	33892256
Clindamycin,4TBDMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3779.4	Semi standard non polar	33892256
Clindamycin,4TBDMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3695.5	Standard non polar	33892256
Clindamycin,4TBDMS,isomer #1	CCC[C@@H]1C[C@@H](C(=O)N(C(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3648.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clindamycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9834100000-dda83549a397e8777758	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clindamycin GC-MS (3 TMS) - 70eV, Positive	splash10-004i-9821028000-cf121bc5f21859a54a2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clindamycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clindamycin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0109100000-37670022935f2d8b670b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0000900000-93a1722f96f472875c4a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0901200000-390e3523bed2d5f929e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0900000000-70466cfb7e0692d073a0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0900000000-6bd03c57dadca1290f64	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0900000000-cd434c8b18380d1a324e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-2900000000-6c05f4179cb5bb39be52	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0000900000-94150d67f34bea64e6ad	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0901200000-8eaa211b21b0d6193e5e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0900000000-734d71b0a8760cca4fa1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0900000000-dcfb0de2ed3f9a132d0e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0900000000-19e29af7279013b527bc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-2900000000-b410c4ec9eb02ede33ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin LC-ESI-ITFT , positive-QTOF	splash10-004i-0109100000-41472a595b36c3659456	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin 30V, Positive-QTOF	splash10-004i-0901200000-3314779cf85f40a0e688	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin 30V, Positive-QTOF	splash10-004i-0901200000-d615b9b4b52a5859a63c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin 15V, Positive-QTOF	splash10-004i-0000900000-93a1722f96f472875c4a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin 60V, Positive-QTOF	splash10-004i-0900000000-b712dc39bbf605193fb4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin 35V, Positive-QTOF	splash10-004i-0109100000-9de33a60fefa24d80490	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin 55V, Positive-QTOF	splash10-004i-0900000000-70466cfb7e0692d073a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin 15V, Positive-QTOF	splash10-004i-0000900000-83eb12a1280fe31c6eb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clindamycin 35V, Positive-QTOF	splash10-004i-0109100000-1f91ef342a1063005039	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clindamycin 10V, Negative-QTOF	splash10-0fka-9456300000-91a0536cf229efc7485e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clindamycin 20V, Negative-QTOF	splash10-000b-9312100000-7aa19239c8a21976d0de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clindamycin 40V, Negative-QTOF	splash10-00kg-9610000000-4db0493cafa43fc79894	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Clindamycin Action Pathway		Not Available

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 DB01190	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01190	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01190

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27005

KEGG Compound ID

C06914

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clindamycin

METLIN ID

Not Available

PubChem Compound

29029

PDB ID

Not Available

ChEBI ID

3745

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

Lamont RF: Can antibiotics prevent preterm birth--the pro and con debate. BJOG. 2005 Mar;112 Suppl 1:67-73. [PubMed:15715599 ]
Plaisance KI, Drusano GL, Forrest A, Townsend RJ, Standiford HC: Pharmacokinetic evaluation of two dosage regimens of clindamycin phosphate. Antimicrob Agents Chemother. 1989 May;33(5):618-20. [PubMed:2751277 ]
Klempner MS, Styrt B: Clindamycin uptake by human neutrophils. J Infect Dis. 1981 Nov;144(5):472-9. [PubMed:6171600 ]
Daum RS: Clinical practice. Skin and soft-tissue infections caused by methicillin-resistant Staphylococcus aureus. N Engl J Med. 2007 Jul 26;357(4):380-90. [PubMed:17652653 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Clindamycin (HMDB0015321)

MOL for HMDB0015321 (Clindamycin)

3D MOL for HMDB0015321 (Clindamycin)

3D SDF for HMDB0015321 (Clindamycin)

3D-SDF for HMDB0015321 (Clindamycin)

PDB for HMDB0015321 (Clindamycin)

3D PDB for HMDB0015321 (Clindamycin)

SMILES for HMDB0015321 (Clindamycin)

INCHI for HMDB0015321 (Clindamycin)

Structure for HMDB0015321 (Clindamycin)

3D Structure for HMDB0015321 (Clindamycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References