Hmdb loader

Showing metabocard for Bacitracin (HMDB0014764)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:44 UTC
HMDB IDHMDB0014764
Secondary Accession Numbers
  • HMDB14764
Metabolite Identification
Common NameBacitracin
DescriptionBacitracin is a mixture of related cyclic polypeptides produced by organisms of the licheniformis group of Bacillus subtilis var Tracy. Its unique name derives from the fact that the bacillus producing it was first isolated in 1943 from a knee scrape from a girl named Margaret Tracy. As a toxic and difficult-to-use antibiotic, bacitracin doesn't work well orally. However, it is very effective topically. Bacitracin is synthesised via the so-called nonribosomal peptide synthetases (NRPSs), which means that ribosomes are not involved in its synthesis.
Structure
Data?1582753218
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014764 (Bacitracin)

 
  Mrv0541 02231214492D          
 
100103  0  0  1  0            999 V2000
   14.4329  -12.5210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579  -12.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8454  -11.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4842  -11.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7416  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067  -11.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9492  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0943  -11.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3844  -11.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0857  -11.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7869  -11.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4881  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2307  -11.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   27.6332  -11.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0014764 (Bacitracin)

HMDB0014764
     RDKit          3D
Bacitracin
203206  0  0  0  0  0  0  0  0999 V2000
   17.3795   -0.1960    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3687    0.5142   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1358    0.3030   -1.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3467    1.0724   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8559    0.8339   -0.8190 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9290    2.2942   -0.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4239    0.2381    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8099   -0.8369    0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888   -1.2307    1.9610 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1034   -0.7912    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9727    4.7924   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0820    7.7752   -1.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0014764 (Bacitracin)

 
  Mrv0541 02231214492D          
 
100103  0  0  1  0            999 V2000
   14.4329  -12.5210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579  -12.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5054  -11.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8454  -11.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1854  -11.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4842  -11.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7416  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067  -11.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9492  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6505  -11.3247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3518  -11.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7829   -9.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014764

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1

> <INCHI_KEY>
CLKOFPXJLQSYAH-ABRJDSQDSA-N

> <FORMULA>
C66H103N17O16S

> <MOLECULAR_WEIGHT>
1422.693

> <EXACT_MASS>
1421.748941023

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
147.14847372555454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-6.83751987876902

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8138918645352446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190400113632475

> <JCHEM_PKA_STRONGEST_BASIC>
9.628972696215001

> <JCHEM_POLAR_SURFACE_AREA>
530.8699999999998

> <JCHEM_REFRACTIVITY>
363.1393000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baciguent

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014764 (Bacitracin)

HMDB0014764
     RDKit          3D
Bacitracin
203206  0  0  0  0  0  0  0  0999 V2000
   17.3795   -0.1960    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3687    0.5142   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1358    0.3030   -1.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3467    1.0724   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8559    0.8339   -0.8190 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9290    2.2942   -0.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4239    0.2381    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8099   -0.8369    0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888   -1.2307    1.9610 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1034   -0.7912    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985   -1.1333    3.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2889   -0.0476    1.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3542   -1.1760    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8691   -0.4488    3.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014764 (Bacitracin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      26.941 -23.373   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      28.481 -23.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.943 -21.909   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      27.711 -20.985   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      26.479 -21.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.171 -21.139   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      23.784 -21.909   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      30.253 -21.139   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      31.639 -21.909   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      32.948 -21.139   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.257 -21.909   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      35.643 -21.139   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      36.952 -21.909   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.261 -21.139   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      39.647 -21.909   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      40.956 -21.139   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.265 -21.909   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      43.651 -21.139   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      44.960 -21.909   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.269 -21.139   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      47.578 -21.909   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      48.964 -21.139   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.273 -21.909   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      51.582 -21.139   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      25.171 -19.599   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.479 -18.829   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.861 -18.829   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.861 -17.289   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.253 -19.599   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.257 -23.449   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      38.261 -19.599   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      42.265 -23.449   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      46.269 -19.599   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      50.273 -23.449   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.794 -18.983   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.103 -18.213   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.412 -18.983   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.103 -16.673   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.952 -23.449   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.643 -24.219   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.643 -25.759   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      34.257 -26.529   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      36.952 -26.529   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      40.956 -19.599   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.647 -18.829   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      42.265 -18.829   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.647 -17.289   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      44.960 -23.449   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.964 -19.599   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      52.891 -21.909   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      52.891 -24.219   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      51.582 -24.989   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      54.277 -24.989   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      54.277 -27.069   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      52.891 -27.839   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      52.891 -29.379   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0      51.582 -27.069   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      51.582 -30.149   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      50.273 -29.379   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      48.887 -30.149   0.000  0.00  0.00           N+0
HETATM   61  O   UNK     0      50.273 -27.839   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      47.553 -29.379   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      46.220 -30.149   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      44.886 -29.379   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      46.220 -31.689   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      43.626 -24.219   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      50.298 -18.829   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      50.298 -17.289   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      48.964 -16.519   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      54.225 -21.139   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      55.540 -21.899   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      54.225 -19.600   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      55.559 -18.829   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      55.611 -27.839   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      56.945 -27.069   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      58.299 -27.851   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      59.633 -27.081   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      59.633 -25.541   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      58.278 -24.759   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      56.945 -25.528   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      51.582 -31.689   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      52.916 -32.459   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0      53.076 -33.988   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0      54.580 -34.307   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0      55.349 -32.976   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      54.320 -31.833   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      43.552 -30.149   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      42.218 -29.379   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0      42.218 -27.839   0.000  0.00  0.00           N+0
HETATM   90  O   UNK     0      40.885 -30.149   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      43.552 -31.689   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      42.218 -32.459   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      42.218 -33.999   0.000  0.00  0.00           O+0
HETATM   94  N   UNK     0      40.885 -31.689   0.000  0.00  0.00           N+0
HETATM   95  C   UNK     0      43.626 -25.759   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      47.553 -27.223   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      42.292 -26.529   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      46.220 -26.453   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      44.886 -27.223   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      46.220 -24.913   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6                                                            
CONECT    8    3    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   48                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   50                                                       
CONECT   25    6   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   14                                                            
CONECT   32   17                                                            
CONECT   33   20                                                            
CONECT   34   23                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   13   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   16   45   46                                                  
CONECT   45   44   47                                                       
CONECT   46   44                                                            
CONECT   47   45                                                            
CONECT   48   19   66                                                       
CONECT   49   22   67                                                       
CONECT   50   24   51   70                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   74                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   58                                                       
CONECT   57   55                                                            
CONECT   58   56   59   81                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   62                                                       
CONECT   61   59                                                            
CONECT   62   60   63   96                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63   87                                                       
CONECT   65   63                                                            
CONECT   66   48   95                                                       
CONECT   67   49   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   50   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72                                                            
CONECT   74   54   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   75                                                       
CONECT   81   58   82                                                       
CONECT   82   81   83   86                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   82                                                       
CONECT   87   64   88   91                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88   97                                                       
CONECT   90   88                                                            
CONECT   91   87   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   66   97                                                       
CONECT   96   62   98                                                       
CONECT   97   95   89                                                       
CONECT   98   96   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  206    0
END
Download

3D PDB for HMDB0014764 (Bacitracin)

COMPND    HMDB0014764
HETATM    1  C1  UNL     1      17.379  -0.196   0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.369   0.514  -0.589  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.136   0.303  -1.384  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.347   1.072  -2.733  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.856   0.834  -0.819  1.00  0.00           C  
HETATM    6  N1  UNL     1      14.929   2.294  -0.625  1.00  0.00           N  
HETATM    7  C6  UNL     1      14.424   0.238   0.445  1.00  0.00           C  
HETATM    8  N2  UNL     1      13.810  -0.837   0.685  1.00  0.00           N  
HETATM    9  C7  UNL     1      13.489  -1.231   1.961  1.00  0.00           C  
HETATM   10  C8  UNL     1      12.103  -0.791   2.303  1.00  0.00           C  
HETATM   11  O1  UNL     1      11.698  -1.133   3.460  1.00  0.00           O  
HETATM   12  N3  UNL     1      11.289  -0.048   1.413  1.00  0.00           N  
HETATM   13  C9  UNL     1       9.974   0.342   1.782  1.00  0.00           C  
HETATM   14  C10 UNL     1       9.730   1.789   1.996  1.00  0.00           C  
HETATM   15  C11 UNL     1       9.981   2.715   0.870  1.00  0.00           C  
HETATM   16  C12 UNL     1      11.392   2.750   0.364  1.00  0.00           C  
HETATM   17  C13 UNL     1       8.992   2.553  -0.279  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.938  -0.271   0.856  1.00  0.00           C  
HETATM   19  O2  UNL     1       9.391  -0.865  -0.144  1.00  0.00           O  
HETATM   20  N4  UNL     1       7.575  -0.173   1.120  1.00  0.00           N  
HETATM   21  C15 UNL     1       6.440  -0.685   0.435  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.651  -1.625  -0.694  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.233  -2.959  -0.392  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.360  -3.805   0.483  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.225  -3.490   0.856  1.00  0.00           O  
HETATM   26  O4  UNL     1       6.883  -5.031   0.892  1.00  0.00           O  
HETATM   27  C19 UNL     1       5.330   0.261   0.242  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.490   1.447   0.701  1.00  0.00           O  
HETATM   29  N5  UNL     1       4.118  -0.029  -0.399  1.00  0.00           N  
HETATM   30  C20 UNL     1       3.093   1.011  -0.525  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.876   0.394   0.029  1.00  0.00           C  
HETATM   32  O6  UNL     1       2.035  -0.267   1.134  1.00  0.00           O  
HETATM   33  N6  UNL     1       0.627   0.487  -0.569  1.00  0.00           N  
HETATM   34  C22 UNL     1      -0.548  -0.163   0.053  1.00  0.00           C  
HETATM   35  C23 UNL     1      -1.598   0.897   0.141  1.00  0.00           C  
HETATM   36  C24 UNL     1      -2.099   1.419  -1.159  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.517   0.960  -1.454  1.00  0.00           C  
HETATM   38  C26 UNL     1      -4.465   1.413  -0.353  1.00  0.00           C  
HETATM   39  N7  UNL     1      -4.123   2.760   0.088  1.00  0.00           N  
HETATM   40  C27 UNL     1      -4.737   3.867  -0.551  1.00  0.00           C  
HETATM   41  O7  UNL     1      -3.973   4.792  -1.002  1.00  0.00           O  
HETATM   42  C28 UNL     1      -6.199   4.041  -0.739  1.00  0.00           C  
HETATM   43  C29 UNL     1      -6.441   5.271  -1.557  1.00  0.00           C  
HETATM   44  C30 UNL     1      -5.952   6.533  -0.989  1.00  0.00           C  
HETATM   45  N8  UNL     1      -6.082   7.775  -1.680  1.00  0.00           N  
HETATM   46  O8  UNL     1      -5.397   6.586   0.129  1.00  0.00           O  
HETATM   47  N9  UNL     1      -6.831   4.078   0.564  1.00  0.00           N  
HETATM   48  C31 UNL     1      -7.739   3.164   1.119  1.00  0.00           C  
HETATM   49  O9  UNL     1      -7.410   2.665   2.266  1.00  0.00           O  
HETATM   50  C32 UNL     1      -9.025   2.669   0.607  1.00  0.00           C  
HETATM   51  C33 UNL     1     -10.120   3.386   1.375  1.00  0.00           C  
HETATM   52  C34 UNL     1     -10.005   4.827   1.145  1.00  0.00           C  
HETATM   53  O10 UNL     1      -9.149   5.386   0.446  1.00  0.00           O  
HETATM   54  O11 UNL     1     -10.948   5.649   1.770  1.00  0.00           O  
HETATM   55  N10 UNL     1      -9.160   2.745  -0.809  1.00  0.00           N  
HETATM   56  C35 UNL     1      -9.316   1.706  -1.736  1.00  0.00           C  
HETATM   57  O12 UNL     1      -8.878   1.995  -2.922  1.00  0.00           O  
HETATM   58  C36 UNL     1      -9.909   0.361  -1.499  1.00  0.00           C  
HETATM   59  C37 UNL     1     -11.236   0.440  -0.781  1.00  0.00           C  
HETATM   60  C38 UNL     1     -12.245   1.205  -1.563  1.00  0.00           C  
HETATM   61  C39 UNL     1     -12.524   2.545  -1.597  1.00  0.00           C  
HETATM   62  N11 UNL     1     -13.547   2.751  -2.457  1.00  0.00           N  
HETATM   63  C40 UNL     1     -13.922   1.569  -2.968  1.00  0.00           C  
HETATM   64  N12 UNL     1     -13.131   0.639  -2.425  1.00  0.00           N  
HETATM   65  N13 UNL     1      -9.043  -0.704  -1.138  1.00  0.00           N  
HETATM   66  C41 UNL     1      -7.936  -0.895  -0.338  1.00  0.00           C  
HETATM   67  O13 UNL     1      -6.798  -0.869  -0.997  1.00  0.00           O  
HETATM   68  C42 UNL     1      -7.714  -1.118   1.088  1.00  0.00           C  
HETATM   69  C43 UNL     1      -8.807  -1.595   1.954  1.00  0.00           C  
HETATM   70  C44 UNL     1      -9.435  -2.868   1.796  1.00  0.00           C  
HETATM   71  C45 UNL     1      -8.920  -3.923   2.581  1.00  0.00           C  
HETATM   72  C46 UNL     1      -9.393  -5.185   2.536  1.00  0.00           C  
HETATM   73  C47 UNL     1     -10.434  -5.498   1.691  1.00  0.00           C  
HETATM   74  C48 UNL     1     -10.967  -4.515   0.912  1.00  0.00           C  
HETATM   75  C49 UNL     1     -10.463  -3.239   0.981  1.00  0.00           C  
HETATM   76  N14 UNL     1      -6.451  -1.813   1.353  1.00  0.00           N  
HETATM   77  C50 UNL     1      -5.923  -3.022   0.910  1.00  0.00           C  
HETATM   78  O14 UNL     1      -5.807  -3.962   1.828  1.00  0.00           O  
HETATM   79  C51 UNL     1      -5.436  -3.530  -0.378  1.00  0.00           C  
HETATM   80  C52 UNL     1      -6.442  -4.148  -1.289  1.00  0.00           C  
HETATM   81  C53 UNL     1      -5.760  -4.645  -2.576  1.00  0.00           C  
HETATM   82  C54 UNL     1      -7.406  -5.123  -0.758  1.00  0.00           C  
HETATM   83  C55 UNL     1      -6.944  -6.381  -0.148  1.00  0.00           C  
HETATM   84  N15 UNL     1      -4.326  -4.491  -0.204  1.00  0.00           N  
HETATM   85  C56 UNL     1      -2.977  -4.239  -0.202  1.00  0.00           C  
HETATM   86  O15 UNL     1      -2.181  -5.004  -0.857  1.00  0.00           O  
HETATM   87  C57 UNL     1      -2.277  -3.105   0.523  1.00  0.00           C  
HETATM   88  C58 UNL     1      -1.718  -3.761   1.764  1.00  0.00           C  
HETATM   89  C59 UNL     1      -0.968  -2.884   2.689  1.00  0.00           C  
HETATM   90  C60 UNL     1      -1.740  -1.745   3.259  1.00  0.00           C  
HETATM   91  N16 UNL     1      -2.902  -2.209   4.031  1.00  0.00           N  
HETATM   92  N17 UNL     1      -1.236  -2.633  -0.368  1.00  0.00           N  
HETATM   93  C61 UNL     1      -0.951  -1.333  -0.783  1.00  0.00           C  
HETATM   94  O16 UNL     1      -1.025  -1.047  -2.040  1.00  0.00           O  
HETATM   95  C62 UNL     1       2.869   1.427  -1.950  1.00  0.00           C  
HETATM   96  C63 UNL     1       2.358   0.369  -2.858  1.00  0.00           C  
HETATM   97  C64 UNL     1       2.284   2.804  -2.102  1.00  0.00           C  
HETATM   98  C65 UNL     1       3.239   3.850  -1.491  1.00  0.00           C  
HETATM   99  C66 UNL     1      14.422  -0.607   2.990  1.00  0.00           C  
HETATM  100  S1  UNL     1      14.684   0.979   2.089  1.00  0.00           S  
HETATM  101  H1  UNL     1      16.561  -0.912   0.869  1.00  0.00           H  
HETATM  102  H2  UNL     1      17.516   0.523   1.569  1.00  0.00           H  
HETATM  103  H3  UNL     1      18.327  -0.838   0.811  1.00  0.00           H  
HETATM  104  H4  UNL     1      17.576   1.610  -0.468  1.00  0.00           H  
HETATM  105  H5  UNL     1      18.265   0.142  -1.178  1.00  0.00           H  
HETATM  106  H6  UNL     1      15.972  -0.762  -1.636  1.00  0.00           H  
HETATM  107  H7  UNL     1      17.245   0.666  -3.212  1.00  0.00           H  
HETATM  108  H8  UNL     1      15.427   1.010  -3.315  1.00  0.00           H  
HETATM  109  H9  UNL     1      16.522   2.111  -2.443  1.00  0.00           H  
HETATM  110  H10 UNL     1      14.073   0.608  -1.592  1.00  0.00           H  
HETATM  111  H11 UNL     1      14.386   2.763  -1.398  1.00  0.00           H  
HETATM  112  H12 UNL     1      14.453   2.557   0.268  1.00  0.00           H  
HETATM  113  H13 UNL     1      13.563  -2.350   2.013  1.00  0.00           H  
HETATM  114  H14 UNL     1      11.678   0.192   0.488  1.00  0.00           H  
HETATM  115  H15 UNL     1       9.734  -0.152   2.778  1.00  0.00           H  
HETATM  116  H16 UNL     1       8.638   1.897   2.264  1.00  0.00           H  
HETATM  117  H17 UNL     1      10.254   2.193   2.897  1.00  0.00           H  
HETATM  118  H18 UNL     1       9.766   3.752   1.267  1.00  0.00           H  
HETATM  119  H19 UNL     1      11.716   3.820   0.148  1.00  0.00           H  
HETATM  120  H20 UNL     1      12.140   2.413   1.111  1.00  0.00           H  
HETATM  121  H21 UNL     1      11.516   2.264  -0.639  1.00  0.00           H  
HETATM  122  H22 UNL     1       7.969   2.412   0.115  1.00  0.00           H  
HETATM  123  H23 UNL     1       9.314   1.756  -0.987  1.00  0.00           H  
HETATM  124  H24 UNL     1       8.937   3.492  -0.899  1.00  0.00           H  
HETATM  125  H25 UNL     1       7.319   0.391   2.012  1.00  0.00           H  
HETATM  126  H26 UNL     1       5.979  -1.439   1.242  1.00  0.00           H  
HETATM  127  H27 UNL     1       7.227  -1.126  -1.536  1.00  0.00           H  
HETATM  128  H28 UNL     1       5.642  -1.802  -1.169  1.00  0.00           H  
HETATM  129  H29 UNL     1       8.251  -2.963   0.001  1.00  0.00           H  
HETATM  130  H30 UNL     1       7.303  -3.565  -1.362  1.00  0.00           H  
HETATM  131  H31 UNL     1       7.489  -5.034   1.695  1.00  0.00           H  
HETATM  132  H32 UNL     1       3.928  -0.970  -0.781  1.00  0.00           H  
HETATM  133  H33 UNL     1       3.377   1.918   0.041  1.00  0.00           H  
HETATM  134  H34 UNL     1       0.447   0.973  -1.443  1.00  0.00           H  
HETATM  135  H35 UNL     1      -0.230  -0.460   1.055  1.00  0.00           H  
HETATM  136  H36 UNL     1      -2.451   0.487   0.721  1.00  0.00           H  
HETATM  137  H37 UNL     1      -1.225   1.755   0.770  1.00  0.00           H  
HETATM  138  H38 UNL     1      -1.481   1.222  -2.039  1.00  0.00           H  
HETATM  139  H39 UNL     1      -2.181   2.545  -1.074  1.00  0.00           H  
HETATM  140  H40 UNL     1      -3.810   1.404  -2.422  1.00  0.00           H  
HETATM  141  H41 UNL     1      -3.613  -0.128  -1.542  1.00  0.00           H  
HETATM  142  H42 UNL     1      -4.485   0.679   0.468  1.00  0.00           H  
HETATM  143  H43 UNL     1      -5.474   1.456  -0.797  1.00  0.00           H  
HETATM  144  H44 UNL     1      -3.422   2.933   0.872  1.00  0.00           H  
HETATM  145  H45 UNL     1      -6.511   3.118  -1.301  1.00  0.00           H  
HETATM  146  H46 UNL     1      -7.539   5.378  -1.810  1.00  0.00           H  
HETATM  147  H47 UNL     1      -5.973   5.172  -2.585  1.00  0.00           H  
HETATM  148  H48 UNL     1      -6.825   7.900  -2.424  1.00  0.00           H  
HETATM  149  H49 UNL     1      -5.466   8.593  -1.489  1.00  0.00           H  
HETATM  150  H50 UNL     1      -6.539   4.920   1.156  1.00  0.00           H  
HETATM  151  H51 UNL     1      -9.057   1.559   0.858  1.00  0.00           H  
HETATM  152  H52 UNL     1     -11.119   3.030   1.137  1.00  0.00           H  
HETATM  153  H53 UNL     1      -9.900   3.221   2.476  1.00  0.00           H  
HETATM  154  H54 UNL     1     -11.675   6.119   1.244  1.00  0.00           H  
HETATM  155  H55 UNL     1      -9.143   3.741  -1.198  1.00  0.00           H  
HETATM  156  H56 UNL     1     -10.301   0.102  -2.576  1.00  0.00           H  
HETATM  157  H57 UNL     1     -11.212   0.841   0.221  1.00  0.00           H  
HETATM  158  H58 UNL     1     -11.605  -0.615  -0.730  1.00  0.00           H  
HETATM  159  H59 UNL     1     -12.002   3.311  -1.027  1.00  0.00           H  
HETATM  160  H60 UNL     1     -13.971   3.678  -2.680  1.00  0.00           H  
HETATM  161  H61 UNL     1     -14.727   1.450  -3.690  1.00  0.00           H  
HETATM  162  H62 UNL     1      -9.308  -1.646  -1.648  1.00  0.00           H  
HETATM  163  H63 UNL     1      -7.538  -0.055   1.471  1.00  0.00           H  
HETATM  164  H64 UNL     1      -9.620  -0.816   2.010  1.00  0.00           H  
HETATM  165  H65 UNL     1      -8.393  -1.529   3.008  1.00  0.00           H  
HETATM  166  H66 UNL     1      -8.098  -3.729   3.274  1.00  0.00           H  
HETATM  167  H67 UNL     1      -8.995  -5.985   3.134  1.00  0.00           H  
HETATM  168  H68 UNL     1     -10.843  -6.513   1.628  1.00  0.00           H  
HETATM  169  H69 UNL     1     -11.802  -4.760   0.238  1.00  0.00           H  
HETATM  170  H70 UNL     1     -10.900  -2.500   0.366  1.00  0.00           H  
HETATM  171  H71 UNL     1      -5.792  -1.301   2.051  1.00  0.00           H  
HETATM  172  H72 UNL     1      -4.934  -2.730  -0.994  1.00  0.00           H  
HETATM  173  H73 UNL     1      -7.089  -3.300  -1.701  1.00  0.00           H  
HETATM  174  H74 UNL     1      -5.262  -3.754  -3.010  1.00  0.00           H  
HETATM  175  H75 UNL     1      -6.573  -5.019  -3.227  1.00  0.00           H  
HETATM  176  H76 UNL     1      -5.000  -5.394  -2.365  1.00  0.00           H  
HETATM  177  H77 UNL     1      -8.114  -4.638  -0.043  1.00  0.00           H  
HETATM  178  H78 UNL     1      -8.112  -5.432  -1.609  1.00  0.00           H  
HETATM  179  H79 UNL     1      -6.610  -6.347   0.904  1.00  0.00           H  
HETATM  180  H80 UNL     1      -7.884  -7.043  -0.073  1.00  0.00           H  
HETATM  181  H81 UNL     1      -6.297  -7.006  -0.813  1.00  0.00           H  
HETATM  182  H82 UNL     1      -4.660  -5.496  -0.071  1.00  0.00           H  
HETATM  183  H83 UNL     1      -3.076  -2.373   0.718  1.00  0.00           H  
HETATM  184  H84 UNL     1      -2.547  -4.238   2.332  1.00  0.00           H  
HETATM  185  H85 UNL     1      -1.107  -4.628   1.393  1.00  0.00           H  
HETATM  186  H86 UNL     1      -0.608  -3.477   3.586  1.00  0.00           H  
HETATM  187  H87 UNL     1      -0.019  -2.488   2.262  1.00  0.00           H  
HETATM  188  H88 UNL     1      -2.004  -0.940   2.575  1.00  0.00           H  
HETATM  189  H89 UNL     1      -1.088  -1.273   4.053  1.00  0.00           H  
HETATM  190  H90 UNL     1      -3.365  -1.405   4.505  1.00  0.00           H  
HETATM  191  H91 UNL     1      -2.597  -2.961   4.677  1.00  0.00           H  
HETATM  192  H92 UNL     1      -0.594  -3.390  -0.786  1.00  0.00           H  
HETATM  193  H93 UNL     1       3.986   1.617  -2.331  1.00  0.00           H  
HETATM  194  H94 UNL     1       3.150  -0.015  -3.561  1.00  0.00           H  
HETATM  195  H95 UNL     1       2.040  -0.569  -2.315  1.00  0.00           H  
HETATM  196  H96 UNL     1       1.549   0.719  -3.547  1.00  0.00           H  
HETATM  197  H97 UNL     1       2.231   3.042  -3.186  1.00  0.00           H  
HETATM  198  H98 UNL     1       1.327   2.991  -1.629  1.00  0.00           H  
HETATM  199  H99 UNL     1       4.252   3.511  -1.716  1.00  0.00           H  
HETATM  200  HA0 UNL     1       3.020   4.820  -1.981  1.00  0.00           H  
HETATM  201  HA1 UNL     1       3.066   3.876  -0.404  1.00  0.00           H  
HETATM  202  HA2 UNL     1      15.354  -1.176   3.091  1.00  0.00           H  
HETATM  203  HA3 UNL     1      13.869  -0.449   3.928  1.00  0.00           H  
CONECT    1    2  101  102  103
CONECT    2    3  104  105
CONECT    3    4    5  106
CONECT    4  107  108  109
CONECT    5    6    7  110
CONECT    6  111  112
CONECT    7    8    8  100
CONECT    8    9
CONECT    9   10   99  113
CONECT   10   11   11   12
CONECT   12   13  114
CONECT   13   14   18  115
CONECT   14   15  116  117
CONECT   15   16   17  118
CONECT   16  119  120  121
CONECT   17  122  123  124
CONECT   18   19   19   20
CONECT   20   21  125
CONECT   21   22   27  126
CONECT   22   23  127  128
CONECT   23   24  129  130
CONECT   24   25   25   26
CONECT   26  131
CONECT   27   28   28   29
CONECT   29   30  132
CONECT   30   31   95  133
CONECT   31   32   32   33
CONECT   33   34  134
CONECT   34   35   93  135
CONECT   35   36  136  137
CONECT   36   37  138  139
CONECT   37   38  140  141
CONECT   38   39  142  143
CONECT   39   40  144
CONECT   40   41   41   42
CONECT   42   43   47  145
CONECT   43   44  146  147
CONECT   44   45   46   46
CONECT   45  148  149
CONECT   47   48  150
CONECT   48   49   49   50
CONECT   50   51   55  151
CONECT   51   52  152  153
CONECT   52   53   53   54
CONECT   54  154
CONECT   55   56  155
CONECT   56   57   57   58
CONECT   58   59   65  156
CONECT   59   60  157  158
CONECT   60   61   61   64
CONECT   61   62  159
CONECT   62   63  160
CONECT   63   64   64  161
CONECT   65   66  162
CONECT   66   67   67   68
CONECT   68   69   76  163
CONECT   69   70  164  165
CONECT   70   71   71   75
CONECT   71   72  166
CONECT   72   73   73  167
CONECT   73   74  168
CONECT   74   75   75  169
CONECT   75  170
CONECT   76   77  171
CONECT   77   78   78   79
CONECT   79   80   84  172
CONECT   80   81   82  173
CONECT   81  174  175  176
CONECT   82   83  177  178
CONECT   83  179  180  181
CONECT   84   85  182
CONECT   85   86   86   87
CONECT   87   88   92  183
CONECT   88   89  184  185
CONECT   89   90  186  187
CONECT   90   91  188  189
CONECT   91  190  191
CONECT   92   93  192
CONECT   93   94   94
CONECT   95   96   97  193
CONECT   96  194  195  196
CONECT   97   98  197  198
CONECT   98  199  200  201
CONECT   99  100  202  203
END
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SMILES for HMDB0014764 (Bacitracin)

CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC
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INCHI for HMDB0014764 (Bacitracin)

InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Bacitracin a2aChEBI
A.L. labs brand OF bacitracin zinc saltHMDB
Ak tracinHMDB
Akorn brand OF bacitracinHMDB
Lee brand OF bacitracinHMDB
Pharmascience brand OF bacitracinHMDB
Reed and carnrick brand OF bacitracinHMDB
TopitracinHMDB
Zinc bacitracinHMDB
Bacitracin aHMDB
Baci-RXHMDB
Bacitracin pharmascience brandHMDB
Bacitracin zinc complexHMDB
Bacitracine martinetHMDB
McNeil brand OF bacitracinHMDB
OcuTracinHMDB
Baci RXHMDB
Bacitracin akorn brandHMDB
Bacitracin mcneil brandHMDB
Bacitracin zincHMDB
Martinet, bacitracineHMDB
Ocu tracinHMDB
Ocu-tracinHMDB
Ocumed brand OF bacitracinHMDB
Zeba RXHMDB
Zeba-RXHMDB
Zinc, bacitracinHMDB
Ak-tracinHMDB
AltracinHMDB
Baci imHMDB
Baci-imHMDB
BacitinHMDB
Bacitracin dioptic brandHMDB
Bacitracin lee brandHMDB
Bacitracin, zincHMDB
Ciba vision brand OF bacitracinHMDB
Dioptic brand OF bacitracinHMDB
Pharma tek brand OF bacitracinHMDB
Chemical FormulaC66H103N17O16S
Average Molecular Weight1422.693
Monoisotopic Molecular Weight1421.748941023
IUPAC Name(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
Traditional Namebaciguent
CAS Registry Number1405-87-4
SMILES
CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC
InChI Identifier
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
InChI KeyCLKOFPXJLQSYAH-ABRJDSQDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Cyclic alpha peptide
  • Glutamic acid or derivatives
  • Leucine or derivatives
  • Isoleucine or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Thiazolecarboxamide
  • Fatty amide
  • N-acyl-amine
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Fatty acyl
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Thiazole
  • Meta-thiazoline
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Lactam
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point221 - 225 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.024 g/LNot Available
LogP-0.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP-2.9ALOGPS
logP-6.8ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)9.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area530.87 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity363.14 m³·mol⁻¹ChemAxon
Polarizability147.15 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.-0.17 minutes32390414
Predicted by Siyang on May 30, 202218.941 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid428.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3595.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid97.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid298.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid158.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid563.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid659.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1455.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1375.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid874.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2271.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid425.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid496.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate203.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA645.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water67.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 10V, Positive-QTOFsplash10-0f79-1228910011-797a0ade3d94224122c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 20V, Positive-QTOFsplash10-00dr-4944200011-d12f20c9baa9394318f52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 40V, Positive-QTOFsplash10-000i-9632100000-f2bc96584ade64ddae6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 10V, Negative-QTOFsplash10-0wb9-1228900000-f1be165ec00c831482ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 20V, Negative-QTOFsplash10-0zgm-6249600021-e9dab8ea8d4bc2a735192017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 40V, Negative-QTOFsplash10-05o3-9766400021-36bafa1e5409665b9d8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 10V, Positive-QTOFsplash10-0fk9-0003920000-17ed06ed1358f2553f332021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 20V, Positive-QTOFsplash10-0nmi-0109400002-a4e62e7e2b6f20ebb3562021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 40V, Positive-QTOFsplash10-0fsl-9743300001-ee63bf15f5f7e08b0d0d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 10V, Negative-QTOFsplash10-00di-0001900000-898dbfd2300b1dfad2bc2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 20V, Negative-QTOFsplash10-0a7i-1019110000-9b9ef93049647047beb02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bacitracin 40V, Negative-QTOFsplash10-05mn-6966100000-81bb35604ad0986abff22021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00626 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00626 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00626
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9084687
KEGG Compound IDC15482
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBacitracin
METLIN IDNot Available
PubChem Compound10909430
PDB IDNot Available
ChEBI ID35862
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Tay WM, Epperson JD, da Silva GF, Ming LJ: 1H NMR, mechanism, and mononuclear oxidative activity of the antibiotic metallopeptide bacitracin: the role of D-Glu-4, interaction with pyrophosphate moiety, DNA binding and cleavage, and bioactivity. J Am Chem Soc. 2010 Apr 28;132(16):5652-61. doi: 10.1021/ja910504t. [PubMed:20359222 ]
  2. Karala AR, Ruddock LW: Bacitracin is not a specific inhibitor of protein disulfide isomerase. FEBS J. 2010 Jun;277(11):2454-62. doi: 10.1111/j.1742-4658.2010.07660.x. Epub 2010 Apr 30. [PubMed:20477872 ]

Enzymes

Enzyme Details
1. Alpha-2-macroglobulin
General function:
Involved in protein binding
Specific function:
Is able to inhibit all four classes of proteinases by a unique 'trapping' mechanism. This protein has a peptide stretch, called the 'bait region' which contains specific cleavage sites for different proteinases. When a proteinase cleaves the bait region, a conformational change is induced in the protein which traps the proteinase. The entrapped enzyme remains active against low molecular weight substrates (activity against high molecular weight substrates is greatly reduced). Following cleavage in the bait region a thioester bond is hydrolyzed and mediates the covalent binding of the protein to the proteinase
Gene Name:
A2M
Uniprot ID:
P01023
Molecular weight:
163289.9
References
  1. Maxfield FR, Davies PJ, Klempner L, Willingham MC, Pastan I: Epidermal growth factor stimulation of DNA synthesis is potentiated by compounds that inhibit its clustering in coated pits. Proc Natl Acad Sci U S A. 1979 Nov;76(11):5731-5. [PubMed:42903 ]
  2. Dickson RB, Willingham MC, Pastan I: Binding and internalization of 125I-alpha 2-macroglobulin by cultured fibroblasts. J Biol Chem. 1981 Apr 10;256(7):3454-9. [PubMed:6162847 ]
  3. Dickson RB, Willingham MC, Gallo M, Pastan I: Inhibition by bacitracin of high affinity binding of 125I-alpha 2M to plasma membranes. FEBS Lett. 1981 Apr 20;126(2):265-8. [PubMed:6165617 ]
  4. Hanover JA, Cheng S, Willingham MC, Pastan IH: alpha 2-Macroglobulin binding to cultured fibroblasts. Solubilization and partial purification of binding sites. J Biol Chem. 1983 Jan 10;258(1):370-7. [PubMed:6184373 ]
  5. Gliemann J, Larsen TR, Sottrup-Jensen L: Cell association and degradation of alpha 2-macroglobulin-trypsin complexes in hepatocytes and adipocytes. Biochim Biophys Acta. 1983 Mar 31;756(2):230-7. [PubMed:6187372 ]
Enzyme Details
2. Insulin-degrading enzyme
General function:
Involved in catalytic activity
Specific function:
Plays a role in the cellular breakdown of insulin, IAPP, glucagon, bradykinin, kallidin and other peptides, and thereby plays a role in intercellular peptide signaling. Degrades amyloid formed by APP and IAPP. May play a role in the degradation and clearance of naturally secreted amyloid beta-protein by neurons and microglia
Gene Name:
IDE
Uniprot ID:
P14735
Molecular weight:
117967.5
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  2. Medina V, Kesner L, Stracher A: Purification of nonantibiotic insulinase inhibitors from bacitracin. Biochem Med Metab Biol. 1993 Apr;49(2):255-64. [PubMed:8484964 ]