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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 02:51:41 UTC

HMDB ID

HMDB0014653

Secondary Accession Numbers

HMDB14653

Metabolite Identification

Common Name

Vancomycin

Description

Vancomycin is only found in individuals that have used or taken this drug. It is an antibacterial obtained from Streptomyces orientalis. It is a glycopeptide related to ristocetin that inhibits bacterial cell wall assembly and is toxic to kidneys and the inner ear. [PubChem]The bactericidal action of vancomycin results primarily from inhibition of cell-wall biosynthesis. Specifically, vancomycin prevents incorporation of N-acetylmuramic acid (NAM)- and N-acetylglucosamine (NAG)-peptide subunits from being incorporated into the peptidoglycan matrix; which forms the major structural component of Gram-positive cell walls. The large hydrophilic molecule is able to form hydrogen bond interactions with the terminal D-alanyl-D-alanine moieties of the NAM/NAG-peptides. Normally this is a five-point interaction. This binding of vancomycin to the D-Ala-D-Ala prevents the incorporation of the NAM/NAG-peptide subunits into the peptidoglycan matrix. In addition, vancomycin alters bacterial-cell-membrane permeability and RNA synthesis. There is no cross-resistance between vancomycin and other antibiotics. Vancomycin is not active in vitro against gram-negative bacilli, mycobacteria, or fungi.

Structure

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

  Mrv0541 02231214442D          

101110  0  0  1  0            999 V2000
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M  END

HMDB0014653
     RDKit          3D
Vancomycin
176185  0  0  0  0  0  0  0  0999 V2000
   10.1229   -4.2985   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014653

> <DATABASE_NAME>
hmdb

> <SMILES>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1

> <INCHI_KEY>
MYPYJXKWCTUITO-LYRMYLQWSA-N

> <FORMULA>
C66H75Cl2N9O24

> <MOLECULAR_WEIGHT>
1449.254

> <EXACT_MASS>
1447.430199787

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
138.70367349710648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-4.406617998279438

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.778299846090947

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9872115281287916

> <JCHEM_PKA_STRONGEST_BASIC>
9.933023534994085

> <JCHEM_POLAR_SURFACE_AREA>
530.4899999999998

> <JCHEM_REFRACTIVITY>
346.6085000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vancomycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014653
     RDKit          3D
Vancomycin
176185  0  0  0  0  0  0  0  0999 V2000
   10.1229   -4.2985   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -3.7709   -2.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -3.3469   -0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3715   -4.2665    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -5.2278    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -6.3189   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419   -5.8933    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051   -2.2731   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071   -2.0292   -1.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -1.5834    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679   -0.5807    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9452   -0.8011    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557   -0.9114    2.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.9059    0.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.7909    0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340   -3.1172   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -3.9934   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -5.3373   -1.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -3.6805   -1.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.0110    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.0464    1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.1731   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -1.2634   -1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3456   -1.7922   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -1.3447   -3.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -2.6285   -1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -2.4708   -0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4823   -1.4944   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.4819   -2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472   -1.4777   -1.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
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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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       5.335   3.080   0.000  0.00  0.00          Cl+0
HETATM   23  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   24 Cl   UNK     0      -2.667  -1.540   0.000  0.00  0.00          Cl+0
HETATM   25  O   UNK     0       9.335  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.333   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.333   8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.333  10.010   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.874  10.010   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  12.320   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.104  11.343   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       9.335  -5.390   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      13.336  -4.620   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.336  -7.700   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   78  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0      -9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -5.356 -10.032   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -4.022 -10.802   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -4.022  -7.722   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -5.356  -8.492   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -2.689 -10.032   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -2.689  -8.492   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      -4.022 -12.342   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
CONECT    1   45    2    3                                                  
CONECT    2    1    7    6                                                  
CONECT    3    1    8    5                                                  
CONECT    4   54    5    6                                                  
CONECT    5    4    3                                                       
CONECT    6    2    4                                                       
CONECT    7    2   14                                                       
CONECT    8    3   13                                                       
CONECT    9   11   23   74                                                  
CONECT   10   25   12   49                                                  
CONECT   11    9   48   19                                                  
CONECT   12   10   18   17                                                  
CONECT   13    8   20   15                                                  
CONECT   14    7   16   21                                                  
CONECT   15   13   48   24                                                  
CONECT   16   14   17   22                                                  
CONECT   17   12   16                                                       
CONECT   18   12   21                                                       
CONECT   19   11   20                                                       
CONECT   20   13   19                                                       
CONECT   21   14   18                                                       
CONECT   22   16                                                            
CONECT   23    9                                                            
CONECT   24   15                                                            
CONECT   25   10                                                            
CONECT   26   27   28   37                                                  
CONECT   27   26   45   29                                                  
CONECT   28   26   40   31                                                  
CONECT   29   27   33                                                       
CONECT   30   34   39   43   36                                             
CONECT   31   28   33   41                                                  
CONECT   32   37   34   35                                                  
CONECT   33   29   31   46                                                  
CONECT   34   30   32                                                       
CONECT   35   32   38                                                       
CONECT   36   30   38   42                                                  
CONECT   37   26   32                                                       
CONECT   38   35   36   44                                                  
CONECT   39   30                                                            
CONECT   40   28                                                            
CONECT   41   31                                                            
CONECT   42   36                                                            
CONECT   43   30                                                            
CONECT   44   38                                                            
CONECT   45    1   27                                                       
CONECT   46   33   47                                                       
CONECT   47   46                                                            
CONECT   48   11   15                                                       
CONECT   49   10   51   64                                                  
CONECT   50   54   55                                                       
CONECT   51   49   53   57                                                  
CONECT   52   75   54   58                                                  
CONECT   53   51   56                                                       
CONECT   54    4   50   52                                                  
CONECT   55   50   56   59                                                  
CONECT   56   53   55   60                                                  
CONECT   57   51                                                            
CONECT   58   52                                                            
CONECT   59   55                                                            
CONECT   60   56   61                                                       
CONECT   61   60   63   62                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   49   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65   68   69                                                  
CONECT   67   65                                                            
CONECT   68   66   70                                                       
CONECT   69   66   71                                                       
CONECT   70   68   72   73                                                  
CONECT   71   69                                                            
CONECT   72   70                                                            
CONECT   73   70                                                            
CONECT   74    9   78   86                                                  
CONECT   75   52   76                                                       
CONECT   76   89   75   79                                                  
CONECT   77   86                                                            
CONECT   78   74   79                                                       
CONECT   79   78   76   80                                                  
CONECT   80   79                                                            
CONECT   81   82   83   84                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   81   94   85                                                  
CONECT   85   84   86                                                       
CONECT   86   74   77   85                                                  
CONECT   87   88   90   97                                                  
CONECT   88   87   91   93                                                  
CONECT   89   92   76   90                                                  
CONECT   90   89   87                                                       
CONECT   91   92   88                                                       
CONECT   92   89   91                                                       
CONECT   93   88                                                            
CONECT   94   84   95   97                                                  
CONECT   95   94   98                                                       
CONECT   96   98  100                                                       
CONECT   97   94  100   87                                                  
CONECT   98   95   96   99                                                  
CONECT   99   98                                                            
CONECT  100   96   97  101                                                  
CONECT  101  100                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  220    0
END

COMPND    HMDB0014653
HETATM    1  C1  UNL     1      10.123  -4.299  -2.337  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.853  -3.771  -2.023  1.00  0.00           N  
HETATM    3  C2  UNL     1       8.579  -3.347  -0.724  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.372  -4.266   0.395  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.394  -5.228   0.806  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.807  -6.319  -0.105  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.042  -5.893   2.148  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.505  -2.273  -0.739  1.00  0.00           C  
HETATM    9  O1  UNL     1       7.007  -2.029  -1.870  1.00  0.00           O  
HETATM   10  N2  UNL     1       7.083  -1.583   0.418  1.00  0.00           N  
HETATM   11  C8  UNL     1       6.068  -0.581   0.359  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.945  -0.801   1.282  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.256  -0.911   2.541  1.00  0.00           O  
HETATM   14  N3  UNL     1       3.582  -0.906   0.995  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.932  -1.791   0.023  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.634  -3.117  -0.036  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.983  -3.993  -1.023  1.00  0.00           C  
HETATM   18  N4  UNL     1       3.493  -5.337  -1.188  1.00  0.00           N  
HETATM   19  O3  UNL     1       2.009  -3.680  -1.753  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.511  -2.011   0.459  1.00  0.00           C  
HETATM   21  O4  UNL     1       1.399  -2.046   1.746  1.00  0.00           O  
HETATM   22  N5  UNL     1       0.381  -2.173  -0.315  1.00  0.00           N  
HETATM   23  C14 UNL     1      -0.180  -1.263  -1.315  1.00  0.00           C  
HETATM   24  C15 UNL     1      -1.346  -1.792  -2.064  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.330  -1.345  -3.306  1.00  0.00           O  
HETATM   26  N6  UNL     1      -2.405  -2.628  -1.748  1.00  0.00           N  
HETATM   27  C16 UNL     1      -3.588  -2.471  -0.895  1.00  0.00           C  
HETATM   28  C17 UNL     1      -4.482  -1.494  -1.537  1.00  0.00           C  
HETATM   29  O6  UNL     1      -3.828  -0.482  -2.028  1.00  0.00           O  
HETATM   30  N7  UNL     1      -5.847  -1.478  -1.703  1.00  0.00           N  
HETATM   31  C18 UNL     1      -6.871  -1.810  -0.743  1.00  0.00           C  
HETATM   32  C19 UNL     1      -7.862  -2.627  -1.457  1.00  0.00           C  
HETATM   33  O7  UNL     1      -8.569  -1.931  -2.291  1.00  0.00           O  
HETATM   34  N8  UNL     1      -8.168  -3.979  -1.403  1.00  0.00           N  
HETATM   35  C20 UNL     1      -8.587  -4.887  -0.416  1.00  0.00           C  
HETATM   36  C21 UNL     1      -8.579  -4.497   0.994  1.00  0.00           C  
HETATM   37  O8  UNL     1      -8.280  -3.456   1.550  1.00  0.00           O  
HETATM   38  O9  UNL     1      -9.001  -5.531   1.867  1.00  0.00           O  
HETATM   39  C22 UNL     1      -8.057  -6.255  -0.641  1.00  0.00           C  
HETATM   40  C23 UNL     1      -8.971  -7.273  -0.873  1.00  0.00           C  
HETATM   41  C24 UNL     1      -8.616  -8.589  -1.026  1.00  0.00           C  
HETATM   42  O10 UNL     1      -9.599  -9.534  -1.252  1.00  0.00           O  
HETATM   43  C25 UNL     1      -7.280  -8.900  -0.944  1.00  0.00           C  
HETATM   44  C26 UNL     1      -6.304  -7.958  -0.718  1.00  0.00           C  
HETATM   45  O11 UNL     1      -5.018  -8.391  -0.667  1.00  0.00           O  
HETATM   46  C27 UNL     1      -6.694  -6.612  -0.565  1.00  0.00           C  
HETATM   47  C28 UNL     1      -5.562  -5.671  -0.294  1.00  0.00           C  
HETATM   48  C29 UNL     1      -5.170  -4.528  -0.959  1.00  0.00           C  
HETATM   49  C30 UNL     1      -4.153  -3.777  -0.443  1.00  0.00           C  
HETATM   50  C31 UNL     1      -3.527  -4.213   0.760  1.00  0.00           C  
HETATM   51  C32 UNL     1      -3.907  -5.354   1.424  1.00  0.00           C  
HETATM   52  C33 UNL     1      -4.938  -6.122   0.922  1.00  0.00           C  
HETATM   53  O12 UNL     1      -5.245  -7.201   1.623  1.00  0.00           O  
HETATM   54  C34 UNL     1      -7.490  -0.480  -0.244  1.00  0.00           C  
HETATM   55  O13 UNL     1      -8.234  -0.112  -1.346  1.00  0.00           O  
HETATM   56  C35 UNL     1      -6.351   0.450   0.197  1.00  0.00           C  
HETATM   57  C36 UNL     1      -5.866   1.443  -0.616  1.00  0.00           C  
HETATM   58  C37 UNL     1      -4.643   2.117  -0.277  1.00  0.00           C  
HETATM   59  C38 UNL     1      -3.962   1.785   0.832  1.00  0.00           C  
HETATM   60  C39 UNL     1      -4.444   0.830   1.647  1.00  0.00           C  
HETATM   61 CL1  UNL     1      -3.829   0.253   3.262  1.00  0.00          CL  
HETATM   62  C40 UNL     1      -5.662   0.132   1.344  1.00  0.00           C  
HETATM   63  O14 UNL     1      -2.697   2.451   1.062  1.00  0.00           O  
HETATM   64  C41 UNL     1      -1.547   1.895   0.350  1.00  0.00           C  
HETATM   65  C42 UNL     1      -1.419   0.608  -0.120  1.00  0.00           C  
HETATM   66  C43 UNL     1      -0.261   0.179  -0.834  1.00  0.00           C  
HETATM   67  C44 UNL     1       0.778   1.078  -1.055  1.00  0.00           C  
HETATM   68  C45 UNL     1       0.617   2.347  -0.549  1.00  0.00           C  
HETATM   69  C46 UNL     1      -0.497   2.791   0.132  1.00  0.00           C  
HETATM   70  O15 UNL     1      -0.588   4.094   0.587  1.00  0.00           O  
HETATM   71  C47 UNL     1      -0.111   4.620   1.765  1.00  0.00           C  
HETATM   72  O16 UNL     1      -1.220   4.782   2.623  1.00  0.00           O  
HETATM   73  C48 UNL     1      -0.903   5.364   3.819  1.00  0.00           C  
HETATM   74  C49 UNL     1      -1.905   6.456   4.123  1.00  0.00           C  
HETATM   75  O17 UNL     1      -1.644   7.101   5.329  1.00  0.00           O  
HETATM   76  C50 UNL     1       0.514   5.764   4.021  1.00  0.00           C  
HETATM   77  O18 UNL     1       1.251   4.701   4.579  1.00  0.00           O  
HETATM   78  C51 UNL     1       1.230   6.320   2.840  1.00  0.00           C  
HETATM   79  O19 UNL     1       1.422   7.687   3.024  1.00  0.00           O  
HETATM   80  C52 UNL     1       0.451   6.018   1.583  1.00  0.00           C  
HETATM   81  O20 UNL     1       1.142   6.206   0.416  1.00  0.00           O  
HETATM   82  C53 UNL     1       0.592   7.204  -0.351  1.00  0.00           C  
HETATM   83  C54 UNL     1       1.510   8.341  -0.682  1.00  0.00           C  
HETATM   84  C55 UNL     1       0.952   9.055  -1.905  1.00  0.00           C  
HETATM   85  C56 UNL     1       1.561   8.498  -3.180  1.00  0.00           C  
HETATM   86  N9  UNL     1       1.286  10.465  -1.843  1.00  0.00           N  
HETATM   87  C57 UNL     1      -0.548   8.867  -2.005  1.00  0.00           C  
HETATM   88  O21 UNL     1      -1.224   9.438  -0.937  1.00  0.00           O  
HETATM   89  C58 UNL     1      -0.833   7.387  -2.149  1.00  0.00           C  
HETATM   90  C59 UNL     1      -2.169   7.074  -1.516  1.00  0.00           C  
HETATM   91  O22 UNL     1       0.179   6.623  -1.558  1.00  0.00           O  
HETATM   92  O23 UNL     1       1.649   3.407  -0.633  1.00  0.00           O  
HETATM   93  C60 UNL     1       2.999   2.897  -0.323  1.00  0.00           C  
HETATM   94  C61 UNL     1       3.313   2.666   0.957  1.00  0.00           C  
HETATM   95  C62 UNL     1       4.573   2.092   1.335  1.00  0.00           C  
HETATM   96  C63 UNL     1       5.466   1.784   0.347  1.00  0.00           C  
HETATM   97  C64 UNL     1       5.167   2.042  -0.964  1.00  0.00           C  
HETATM   98  C65 UNL     1       3.889   2.617  -1.293  1.00  0.00           C  
HETATM   99 CL2  UNL     1       3.789   2.924  -3.081  1.00  0.00          CL  
HETATM  100  C66 UNL     1       6.663   0.845   0.637  1.00  0.00           C  
HETATM  101  O24 UNL     1       7.169   0.765   1.884  1.00  0.00           O  
HETATM  102  H1  UNL     1      10.108  -5.336  -2.716  1.00  0.00           H  
HETATM  103  H2  UNL     1      10.854  -4.118  -1.517  1.00  0.00           H  
HETATM  104  H3  UNL     1      10.521  -3.621  -3.180  1.00  0.00           H  
HETATM  105  H4  UNL     1       8.460  -3.109  -2.736  1.00  0.00           H  
HETATM  106  H5  UNL     1       9.504  -2.707  -0.398  1.00  0.00           H  
HETATM  107  H6  UNL     1       7.417  -4.895   0.223  1.00  0.00           H  
HETATM  108  H7  UNL     1       8.108  -3.677   1.344  1.00  0.00           H  
HETATM  109  H8  UNL     1      10.366  -4.666   1.074  1.00  0.00           H  
HETATM  110  H9  UNL     1       9.811  -7.333   0.440  1.00  0.00           H  
HETATM  111  H10 UNL     1      10.840  -6.256  -0.491  1.00  0.00           H  
HETATM  112  H11 UNL     1       9.074  -6.479  -0.912  1.00  0.00           H  
HETATM  113  H12 UNL     1       9.953  -6.154   2.719  1.00  0.00           H  
HETATM  114  H13 UNL     1       8.512  -6.861   1.974  1.00  0.00           H  
HETATM  115  H14 UNL     1       8.404  -5.265   2.767  1.00  0.00           H  
HETATM  116  H15 UNL     1       7.526  -1.799   1.340  1.00  0.00           H  
HETATM  117  H16 UNL     1       5.725  -0.512  -0.704  1.00  0.00           H  
HETATM  118  H17 UNL     1       2.935  -0.266   1.559  1.00  0.00           H  
HETATM  119  H18 UNL     1       2.946  -1.345  -0.991  1.00  0.00           H  
HETATM  120  H19 UNL     1       3.620  -3.611   0.958  1.00  0.00           H  
HETATM  121  H20 UNL     1       4.665  -2.918  -0.395  1.00  0.00           H  
HETATM  122  H21 UNL     1       4.488  -5.546  -0.995  1.00  0.00           H  
HETATM  123  H22 UNL     1       2.872  -6.101  -1.499  1.00  0.00           H  
HETATM  124  H23 UNL     1      -0.181  -3.067  -0.199  1.00  0.00           H  
HETATM  125  H24 UNL     1       0.613  -1.418  -2.114  1.00  0.00           H  
HETATM  126  H25 UNL     1      -2.452  -3.634  -2.185  1.00  0.00           H  
HETATM  127  H26 UNL     1      -3.213  -1.980   0.076  1.00  0.00           H  
HETATM  128  H27 UNL     1      -6.223  -1.178  -2.703  1.00  0.00           H  
HETATM  129  H28 UNL     1      -6.394  -2.222   0.126  1.00  0.00           H  
HETATM  130  H29 UNL     1      -8.065  -4.476  -2.368  1.00  0.00           H  
HETATM  131  H30 UNL     1      -9.728  -4.951  -0.611  1.00  0.00           H  
HETATM  132  H31 UNL     1      -8.268  -5.962   2.448  1.00  0.00           H  
HETATM  133  H32 UNL     1     -10.028  -7.021  -0.937  1.00  0.00           H  
HETATM  134  H33 UNL     1      -9.844  -9.724  -2.223  1.00  0.00           H  
HETATM  135  H34 UNL     1      -7.018  -9.965  -1.068  1.00  0.00           H  
HETATM  136  H35 UNL     1      -4.169  -7.901  -0.577  1.00  0.00           H  
HETATM  137  H36 UNL     1      -5.610  -4.243  -1.990  1.00  0.00           H  
HETATM  138  H37 UNL     1      -2.686  -3.609   1.165  1.00  0.00           H  
HETATM  139  H38 UNL     1      -3.384  -5.633   2.347  1.00  0.00           H  
HETATM  140  H39 UNL     1      -5.474  -7.936   2.076  1.00  0.00           H  
HETATM  141  H40 UNL     1      -8.268  -0.636   0.524  1.00  0.00           H  
HETATM  142  H41 UNL     1      -8.891   0.586  -1.179  1.00  0.00           H  
HETATM  143  H42 UNL     1      -6.230   1.918  -1.560  1.00  0.00           H  
HETATM  144  H43 UNL     1      -4.435   2.930  -1.046  1.00  0.00           H  
HETATM  145  H44 UNL     1      -5.857  -0.596   2.183  1.00  0.00           H  
HETATM  146  H45 UNL     1      -2.204  -0.157   0.158  1.00  0.00           H  
HETATM  147  H46 UNL     1       1.700   0.843  -1.694  1.00  0.00           H  
HETATM  148  H47 UNL     1       0.634   3.976   2.228  1.00  0.00           H  
HETATM  149  H48 UNL     1      -1.112   4.568   4.605  1.00  0.00           H  
HETATM  150  H49 UNL     1      -2.936   6.011   4.241  1.00  0.00           H  
HETATM  151  H50 UNL     1      -1.995   7.188   3.302  1.00  0.00           H  
HETATM  152  H51 UNL     1      -2.199   7.905   5.403  1.00  0.00           H  
HETATM  153  H52 UNL     1       0.504   6.536   4.850  1.00  0.00           H  
HETATM  154  H53 UNL     1       1.070   4.626   5.555  1.00  0.00           H  
HETATM  155  H54 UNL     1       2.238   5.844   2.741  1.00  0.00           H  
HETATM  156  H55 UNL     1       2.232   7.780   3.594  1.00  0.00           H  
HETATM  157  H56 UNL     1      -0.402   6.763   1.586  1.00  0.00           H  
HETATM  158  H57 UNL     1      -0.279   7.627   0.198  1.00  0.00           H  
HETATM  159  H58 UNL     1       1.579   9.095   0.124  1.00  0.00           H  
HETATM  160  H59 UNL     1       2.553   8.010  -0.937  1.00  0.00           H  
HETATM  161  H60 UNL     1       1.897   7.449  -3.047  1.00  0.00           H  
HETATM  162  H61 UNL     1       2.395   9.166  -3.476  1.00  0.00           H  
HETATM  163  H62 UNL     1       0.817   8.563  -3.992  1.00  0.00           H  
HETATM  164  H63 UNL     1       1.421  10.816  -0.876  1.00  0.00           H  
HETATM  165  H64 UNL     1       2.040  10.715  -2.510  1.00  0.00           H  
HETATM  166  H65 UNL     1      -0.899   9.363  -2.930  1.00  0.00           H  
HETATM  167  H66 UNL     1      -2.147   9.636  -1.246  1.00  0.00           H  
HETATM  168  H67 UNL     1      -0.861   7.148  -3.216  1.00  0.00           H  
HETATM  169  H68 UNL     1      -2.216   7.499  -0.474  1.00  0.00           H  
HETATM  170  H69 UNL     1      -2.960   7.531  -2.146  1.00  0.00           H  
HETATM  171  H70 UNL     1      -2.317   5.982  -1.514  1.00  0.00           H  
HETATM  172  H71 UNL     1       2.736   2.900   1.915  1.00  0.00           H  
HETATM  173  H72 UNL     1       4.607   2.011   2.458  1.00  0.00           H  
HETATM  174  H73 UNL     1       5.725   1.943  -1.936  1.00  0.00           H  
HETATM  175  H74 UNL     1       7.560   1.023   0.040  1.00  0.00           H  
HETATM  176  H75 UNL     1       7.809   1.471   2.144  1.00  0.00           H  
CONECT    1    2  102  103  104
CONECT    2    3  105
CONECT    3    4    8  106
CONECT    4    5  107  108
CONECT    5    6    7  109
CONECT    6  110  111  112
CONECT    7  113  114  115
CONECT    8    9    9   10
CONECT   10   11  116
CONECT   11   12  100  117
CONECT   12   13   13   14
CONECT   14   15  118
CONECT   15   16   20  119
CONECT   16   17  120  121
CONECT   17   18   19   19
CONECT   18  122  123
CONECT   20   21   21   22
CONECT   22   23  124
CONECT   23   24   66  125
CONECT   24   25   25   26
CONECT   26   27  126
CONECT   27   28   49  127
CONECT   28   29   29   30
CONECT   30   31  128
CONECT   31   32   54  129
CONECT   32   33   33   34
CONECT   34   35  130
CONECT   35   36   39  131
CONECT   36   37   37   38
CONECT   38  132
CONECT   39   40   40   46
CONECT   40   41  133
CONECT   41   42   43   43
CONECT   42  134
CONECT   43   44  135
CONECT   44   45   46   46
CONECT   45  136
CONECT   46   47
CONECT   47   48   48   52
CONECT   48   49  137
CONECT   49   50   50
CONECT   50   51  138
CONECT   51   52   52  139
CONECT   52   53
CONECT   53  140
CONECT   54   55   56  141
CONECT   55  142
CONECT   56   57   57   62
CONECT   57   58  143
CONECT   58   59   59  144
CONECT   59   60   63
CONECT   60   61   62   62
CONECT   62  145
CONECT   63   64
CONECT   64   65   65   69
CONECT   65   66  146
CONECT   66   67   67
CONECT   67   68  147
CONECT   68   69   69   92
CONECT   69   70
CONECT   70   71
CONECT   71   72   80  148
CONECT   72   73
CONECT   73   74   76  149
CONECT   74   75  150  151
CONECT   75  152
CONECT   76   77   78  153
CONECT   77  154
CONECT   78   79   80  155
CONECT   79  156
CONECT   80   81  157
CONECT   81   82
CONECT   82   83   91  158
CONECT   83   84  159  160
CONECT   84   85   86   87
CONECT   85  161  162  163
CONECT   86  164  165
CONECT   87   88   89  166
CONECT   88  167
CONECT   89   90   91  168
CONECT   90  169  170  171
CONECT   92   93
CONECT   93   94   94   98
CONECT   94   95  172
CONECT   95   96   96  173
CONECT   96   97  100
CONECT   97   98   98  174
CONECT   98   99
CONECT  100  101  175
CONECT  101  176
END

HMDB0014653
     RDKit          3D
Vancomycin
176185  0  0  0  0  0  0  0  0999 V2000
   10.1229   -4.2985   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -3.7709   -2.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -3.3469   -0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3715   -4.2665    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -5.2278    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -6.3189   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419   -5.8933    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051   -2.2731   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071   -2.0292   -1.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -1.5834    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679   -0.5807    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9452   -0.8011    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557   -0.9114    2.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.9059    0.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.7909    0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340   -3.1172   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -3.9934   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -5.3373   -1.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -3.6805   -1.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.0110    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.0464    1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.1731   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -1.2634   -1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3456   -1.7922   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -1.3447   -3.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -2.6285   -1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -2.4708   -0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4823   -1.4944   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.4819   -2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472   -1.4777   -1.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8710   -1.8100   -0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8620   -2.6268   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5689   -1.9312   -2.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683   -3.9788   -1.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5871   -4.8874   -0.4161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5794   -4.4973    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2801   -3.4558    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -5.5315    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0572   -6.2549   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9712   -7.2729   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -8.5892   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5991   -9.5339   -1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -8.9004   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038   -7.9575   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -8.3906   -0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6939   -6.6124   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -5.6705   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -4.5280   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.7767   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -4.2133    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -5.3544    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -6.1224    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -7.2007    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4898   -0.4800   -0.2443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2343   -0.1123   -1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512    0.4501    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    1.4434   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    2.1168   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    1.7845    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    0.8305    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    0.2532    3.2624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616    0.1316    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    2.4515    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.8945    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.6080   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6174    2.3469   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1S,2R,18R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid	ChEBI
(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):c(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]	ChEBI
Vancocin	ChEBI
Vancomicin	ChEBI
Vancomicina	ChEBI
Vancomycine	ChEBI
Vancomycinum	ChEBI
(1S,2R,18R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-a-L-lyxo-hexopyranosyl)-b-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylate	Generator
(1S,2R,18R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-a-L-lyxo-hexopyranosyl)-b-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid	Generator
(1S,2R,18R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylate	Generator
(1S,2R,18R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-α-L-lyxo-hexopyranosyl)-β-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylate	Generator
(1S,2R,18R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-α-L-lyxo-hexopyranosyl)-β-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid	Generator
(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):c(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-b-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-a-L-lyxo-hexopyranosyl)-b-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-b-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]	Generator
(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):c(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-β-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-lyxo-hexopyranosyl)-β-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-β-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]	Generator
Vancomycin HCL	HMDB
AB-vancomycin	HMDB
Azupharma brand OF vancomycin hydrochloride	HMDB
Combino brand OF vancomycin hydrochloride	HMDB
MIP brand OF vancomycin hydrochloride	HMDB
Norman brand OF vancomycin hydrochloride	HMDB
Vanco azupharma	HMDB
Vanco-saar	HMDB
Vancomicina chiesi	HMDB
Vancomycin lilly	HMDB
Vancomycin phosphate (1:2)	HMDB
Cell pharm brand OF vancomycin hydrochloride	HMDB
Chiesi brand OF vancomycin hydrochloride	HMDB
Vanco-cell	HMDB
Vancomicina abbott	HMDB
Vancomycin phosphate (1:2), decahydrate	HMDB
Vancomycin-ratiopharm	HMDB
Vancomycine dakota	HMDB
Abbott brand OF vancomycin hydrochloride	HMDB
Diatracin	HMDB
Hexal brand OF vancomycin hydrochloride	HMDB
Lilly brand OF vancomycin hydrochloride	HMDB
Sulfate, vancomycin	HMDB
Vancomicina norman	HMDB
Dakota brand OF vancomycin hydrochloride	HMDB
Dista brand OF vancomycin hydrochloride	HMDB
Eli lilly brand OF vancomycin hydrochloride	HMDB
Hydrochloride, vancomycin	HMDB
Vancocin HCL	HMDB
Vancocine	HMDB
Vancomicina combino phar	HMDB
Vancomycin hexal	HMDB
Vancomycin hydrochloride	HMDB
Vancomycin sulfate	HMDB
Curasan brand OF vancomycin hydrochloride	HMDB
Ratiopharm brand OF vancomycin hydrochloride	HMDB

Chemical Formula

C₆₆H₇₅Cl₂N₉O₂₄

Average Molecular Weight

1449.254

Monoisotopic Molecular Weight

1447.430199787

IUPAC Name

(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

Traditional Name

vancomycin

CAS Registry Number

1404-90-6

SMILES

CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2

InChI Identifier

InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1

InChI Key

MYPYJXKWCTUITO-LYRMYLQWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Aminoglycoside core
Cyclic alpha peptide
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Diaryl ether
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino saccharide
Oxane
Benzenoid
Aryl chloride
Aryl halide
Cyclic carboximidic acid
Secondary alcohol
Amino acid
1,2-aminoalcohol
Amino acid or derivatives
Acetal
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Secondary amine
Polyol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Alcohol
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycopeptide (CHEBI:28001 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Source

Exogenous

Exogenous (HMDB: HMDB0014653)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antimicrobial agent

Antibiotic (HMDB: HMDB0014653)

Antibacterial drug (HMDB: HMDB0014653)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.22 g/L	Not Available
LogP	-3.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.11	ALOGPS
logP	-4.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	530.49 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	346.61 m³·mol⁻¹	ChemAxon
Polarizability	138.7 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vancomycin DI-ESI-Ion Trap , Positive-QTOF	splash10-00di-2901000023-e1b4c2a4d54a44d851b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vancomycin DI-ESI-Hybrid FT , Positive-QTOF	splash10-00di-2901000023-e1b4c2a4d54a44d851b1	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 10V, Positive-QTOF	splash10-0f8c-1923700000-67a86ecb329876118249	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 20V, Positive-QTOF	splash10-0ufu-2921000000-029bb9d69d210833797c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 40V, Positive-QTOF	splash10-0udi-8920000000-971cf434a71ef3cbb223	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 10V, Negative-QTOF	splash10-0h0d-2823900000-fe4b7f6b1b8574952eaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 20V, Negative-QTOF	splash10-01ox-3911100000-0b893eaecbca11b8af4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 40V, Negative-QTOF	splash10-03dl-3900000000-03d8e77b98241f93c67d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 10V, Negative-QTOF	splash10-0002-0211900000-f24779f1d821404377b6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 20V, Negative-QTOF	splash10-0udu-2978300000-a0525e253b6b74e02fe2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 40V, Negative-QTOF	splash10-03dl-9400000001-6c5351c29770dd239a4b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 10V, Positive-QTOF	splash10-0561-0514900000-39f639f12190a86270f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 20V, Positive-QTOF	splash10-03dr-2017900000-0c61b2f71bf19d9c7d4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vancomycin 40V, Positive-QTOF	splash10-015c-9314000000-bf2ff9546716a688f6d5	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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 DB00512	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00512	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

DB00512

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Vancomycin

METLIN ID

Not Available

PubChem Compound

14969

PDB ID

Not Available

ChEBI ID

28001

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

# Boger DL. Vancomycin, teicoplanin, and ramoplanin: synthetic and mechanistic studies. Med Res Rev. 2001 Sep;21(5):356-81. 'Pubmed':http://www.ncbi.nlm.nih.gov/pubmed/11579438

Material Safety Data Sheet (MSDS)

Not Available

General References

Small PM, Chambers HF: Vancomycin for Staphylococcus aureus endocarditis in intravenous drug users. Antimicrob Agents Chemother. 1990 Jun;34(6):1227-31. [PubMed:2393284 ]
Cantu TG, Yamanaka-Yuen NA, Lietman PS: Serum vancomycin concentrations: reappraisal of their clinical value. Clin Infect Dis. 1994 Apr;18(4):533-43. [PubMed:8038306 ]
Schafer M, Schneider TR, Sheldrick GM: Crystal structure of vancomycin. Structure. 1996 Dec 15;4(12):1509-15. [PubMed:8994975 ]
Gonzalez C, Rubio M, Romero-Vivas J, Gonzalez M, Picazo JJ: Bacteremic pneumonia due to Staphylococcus aureus: A comparison of disease caused by methicillin-resistant and methicillin-susceptible organisms. Clin Infect Dis. 1999 Nov;29(5):1171-7. [PubMed:10524959 ]
Sivagnanam S, Deleu D: Red man syndrome. Crit Care. 2003 Apr;7(2):119-20. Epub 2002 Dec 23. [PubMed:12720556 ]
Levine DP: Vancomycin: a history. Clin Infect Dis. 2006 Jan 1;42 Suppl 1:S5-12. [PubMed:16323120 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 6

General function:: Involved in ion transmembrane transporter activity
Specific function:: Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:: SLC22A6
Uniprot ID:: Q4U2R8
Molecular weight:: 61815.8

References

Jariyawat S, Sekine T, Takeda M, Apiwattanakul N, Kanai Y, Sophasan S, Endou H: The interaction and transport of beta-lactam antibiotics with the cloned rat renal organic anion transporter 1. J Pharmacol Exp Ther. 1999 Aug;290(2):672-7. [PubMed:10411577 ]

Showing metabocard for Vancomycin (HMDB0014653)

MOL for HMDB0014653 (Vancomycin)

3D MOL for HMDB0014653 (Vancomycin)

3D SDF for HMDB0014653 (Vancomycin)

3D-SDF for HMDB0014653 (Vancomycin)

PDB for HMDB0014653 (Vancomycin)

3D PDB for HMDB0014653 (Vancomycin)

SMILES for HMDB0014653 (Vancomycin)

INCHI for HMDB0014653 (Vancomycin)

Structure for HMDB0014653 (Vancomycin)

3D Structure for HMDB0014653 (Vancomycin)

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Transporters

References