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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:14:21 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033503

Secondary Accession Numbers

HMDB33503

Metabolite Identification

Common Name

Small bacteriocin

Description

Small bacteriocin belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Small bacteriocin.

Structure

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

HMDB0033503
     RDKit          3D
Small bacteriocin
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.1443    0.7650   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    1.1367   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    1.0295    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -0.3652    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.3538   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -1.0141   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -1.0393   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    0.0568   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0422    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    0.3924   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.4620    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.8107    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.2647    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.6916    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.4452    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -0.5002   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -0.1342    0.8216 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    0.1050   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.9385   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921   -0.2030   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505    1.1158   -0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    1.3500    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    2.4466    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0919    1.1004    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863   -0.3368   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0562    1.1957   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504    2.1765   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778    0.4819   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    1.6989    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037    1.3854   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.4697    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705   -0.6706    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -1.3965   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -2.3721   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.0243   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -1.7586   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -1.9496   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.9967   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.7379    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -1.0071    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.3219   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    1.4172   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.2486    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    0.7924   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.5808    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -2.2448    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -1.6567    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    0.1360    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -0.0890    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    0.0184   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -1.0298    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -1.8787   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -0.2177   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8827   -0.6284   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
M  END

  Mrv0541 02241208282D          

 23 23  0  0  0  0            999 V2000
   -3.5488   -1.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -3.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -3.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033503

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\CCCC(O)CC(=O)NC1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7+

> <INCHI_KEY>
GFSFGXWHLLUVRK-BQYQJAHWSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.443

> <EXACT_MASS>
325.225308485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10274766418165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-3-hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enamide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.9157146236666662

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.230350297973967

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.404655085585077

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6593807722021459

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
90.72800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-3-hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033503
     RDKit          3D
Small bacteriocin
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.1443    0.7650   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    1.1367   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    1.0295    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -0.3652    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.3538   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -1.0141   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -1.0393   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    0.0568   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0422    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    0.3924   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.4620    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.8107    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.2647    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.6916    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.4452    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -0.5002   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -0.1342    0.8216 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    0.1050   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.9385   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921   -0.2030   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505    1.1158   -0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    1.3500    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    2.4466    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0919    1.1004    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863   -0.3368   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0562    1.1957   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504    2.1765   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778    0.4819   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    1.6989    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037    1.3854   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.4697    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705   -0.6706    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -1.3965   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -2.3721   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.0243   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -1.7586   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -1.9496   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.9967   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.7379    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -1.0071    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.3219   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    1.4172   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.2486    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    0.7924   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.5808    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -2.2448    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -1.6567    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    0.1360    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -0.0890    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    0.0184   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -1.0298    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -1.8787   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -0.2177   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8827   -0.6284   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -6.624  -2.860   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -7.530  -4.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.070  -4.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.546  -5.571   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.300  -6.476   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.054  -5.571   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.589  -6.047   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.084  -2.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.314  -1.526   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.314  -4.194   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.774  -1.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.004  -0.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.464  -0.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.306   1.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.846   1.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.616   2.475   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.156   2.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.926   3.808   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.466   3.808   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.236   5.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.776   5.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.546   6.476   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.004  -2.860   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0033503
HETATM    1  C1  UNL     1      -8.144   0.765  -0.048  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.897   1.137  -0.825  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.691   1.029   0.075  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.524  -0.365   0.605  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.346  -1.354  -0.523  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.123  -1.014  -1.344  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.894  -1.039  -0.517  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.165   0.057  -0.400  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.917   0.042   0.436  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.209   0.392  -0.472  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.523   0.462   0.253  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.949  -0.811   0.911  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.072  -1.265   1.899  1.00  0.00           O  
HETATM   14  C13 UNL     1       3.350  -0.692   1.446  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.353  -0.445   0.402  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.065  -0.500  -0.828  1.00  0.00           O  
HETATM   17  N1  UNL     1       5.695  -0.134   0.822  1.00  0.00           N  
HETATM   18  C15 UNL     1       6.669   0.105  -0.196  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.793  -0.938  -0.122  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.892  -0.203  -0.865  1.00  0.00           C  
HETATM   21  O3  UNL     1       8.751   1.116  -0.369  1.00  0.00           O  
HETATM   22  C18 UNL     1       7.435   1.350   0.001  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.999   2.447   0.428  1.00  0.00           O  
HETATM   24  H1  UNL     1      -8.092   1.100   1.001  1.00  0.00           H  
HETATM   25  H2  UNL     1      -8.286  -0.337  -0.049  1.00  0.00           H  
HETATM   26  H3  UNL     1      -9.056   1.196  -0.527  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.950   2.176  -1.210  1.00  0.00           H  
HETATM   28  H5  UNL     1      -6.778   0.482  -1.710  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.894   1.699   0.945  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.804   1.385  -0.482  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.671  -0.470   1.279  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.470  -0.671   1.129  1.00  0.00           H  
HETATM   33  H10 UNL     1      -6.241  -1.396  -1.148  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.203  -2.372  -0.079  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.215  -0.024  -1.822  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.046  -1.759  -2.170  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.600  -1.950  -0.015  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.403   0.997  -0.874  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.962   0.738   1.271  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.796  -1.007   0.789  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.297  -0.322  -1.339  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.026   1.417  -0.886  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.458   1.249   1.080  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.331   0.792  -0.448  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.997  -1.581   0.081  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.083  -2.245   1.975  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.580  -1.657   1.954  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.410   0.136   2.211  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.931  -0.089   1.817  1.00  0.00           H  
HETATM   50  H27 UNL     1       6.255   0.018  -1.218  1.00  0.00           H  
HETATM   51  H28 UNL     1       8.130  -1.030   0.930  1.00  0.00           H  
HETATM   52  H29 UNL     1       7.512  -1.879  -0.592  1.00  0.00           H  
HETATM   53  H30 UNL     1       8.577  -0.218  -1.949  1.00  0.00           H  
HETATM   54  H31 UNL     1       9.883  -0.628  -0.715  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   14   45
CONECT   13   46
CONECT   14   15   47   48
CONECT   15   16   16   17
CONECT   17   18   49
CONECT   18   19   22   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22
CONECT   22   23   23
END

HMDB0033503
     RDKit          3D
Small bacteriocin
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.1443    0.7650   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    1.1367   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    1.0295    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -0.3652    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.3538   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -1.0141   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -1.0393   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    0.0568   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0422    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    0.3924   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.4620    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.8107    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.2647    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.6916    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.4452    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -0.5002   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -0.1342    0.8216 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    0.1050   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.9385   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921   -0.2030   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505    1.1158   -0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    1.3500    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    2.4466    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0919    1.1004    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2863   -0.3368   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0562    1.1957   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504    2.1765   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778    0.4819   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    1.6989    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037    1.3854   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.4697    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705   -0.6706    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -1.3965   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -2.3721   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.0243   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -1.7586   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -1.9496   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.9967   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.7379    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -1.0071    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.3219   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    1.4172   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.2486    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    0.7924   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.5808    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -2.2448    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -1.6567    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    0.1360    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -0.0890    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    0.0184   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -1.0298    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -1.8787   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -0.2177   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8827   -0.6284   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(7E)-3-Hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enimidate	HMDB

Chemical Formula

C₁₈H₃₁NO₄

Average Molecular Weight

325.443

Monoisotopic Molecular Weight

325.225308485

IUPAC Name

(7E)-3-hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enamide

Traditional Name

(7E)-3-hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enamide

CAS Registry Number

172617-17-3

SMILES

CCCCCC\C=C\CCCC(O)CC(=O)NC1CCOC1=O

InChI Identifier

InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7+

InChI Key

GFSFGXWHLLUVRK-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Acyl-homoserine lactone
Fatty amide
Gamma butyrolactone
N-acyl-amine
Fatty acyl
Tetrahydrofuran
Carboxamide group
Carboxylic acid ester
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0033503)

Exogenous

Food

Food (HMDB: HMDB0033503)

Exogenous (HMDB: HMDB0033503)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033503)

Role

Biological role

Energy source (HMDB: HMDB0033503)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033503)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	3.7	ALOGPS
logP	2.92	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.4	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.73 m³·mol⁻¹	ChemAxon
Polarizability	38.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.071	31661259
DarkChem	[M-H]-	181.661	31661259
DeepCCS	[M+H]+	183.319	30932474
DeepCCS	[M-H]-	180.961	30932474
DeepCCS	[M-2H]-	213.846	30932474
DeepCCS	[M+Na]+	189.412	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Small bacteriocin	CCCCCC\C=C\CCCC(O)CC(=O)NC1CCOC1=O	3657.4	Standard polar	33892256
Small bacteriocin	CCCCCC\C=C\CCCC(O)CC(=O)NC1CCOC1=O	2471.4	Standard non polar	33892256
Small bacteriocin	CCCCCC\C=C\CCCC(O)CC(=O)NC1CCOC1=O	2715.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Small bacteriocin,1TMS,isomer #1	CCCCCC/C=C/CCCC(CC(=O)NC1CCOC1=O)O[Si](C)(C)C	2692.7	Semi standard non polar	33892256
Small bacteriocin,1TMS,isomer #2	CCCCCC/C=C/CCCC(O)CC(=O)N(C1CCOC1=O)[Si](C)(C)C	2658.2	Semi standard non polar	33892256
Small bacteriocin,2TMS,isomer #1	CCCCCC/C=C/CCCC(CC(=O)N(C1CCOC1=O)[Si](C)(C)C)O[Si](C)(C)C	2676.5	Semi standard non polar	33892256
Small bacteriocin,2TMS,isomer #1	CCCCCC/C=C/CCCC(CC(=O)N(C1CCOC1=O)[Si](C)(C)C)O[Si](C)(C)C	2717.6	Standard non polar	33892256
Small bacteriocin,1TBDMS,isomer #1	CCCCCC/C=C/CCCC(CC(=O)NC1CCOC1=O)O[Si](C)(C)C(C)(C)C	2910.9	Semi standard non polar	33892256
Small bacteriocin,1TBDMS,isomer #2	CCCCCC/C=C/CCCC(O)CC(=O)N(C1CCOC1=O)[Si](C)(C)C(C)(C)C	2876.9	Semi standard non polar	33892256
Small bacteriocin,2TBDMS,isomer #1	CCCCCC/C=C/CCCC(CC(=O)N(C1CCOC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3104.5	Semi standard non polar	33892256
Small bacteriocin,2TBDMS,isomer #1	CCCCCC/C=C/CCCC(CC(=O)N(C1CCOC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3105.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Small bacteriocin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gr-5941000000-6647df7cc64a8172c353	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Small bacteriocin GC-MS (1 TMS) - 70eV, Positive	splash10-00g1-9473000000-7937f7e4c4a14d0acbd1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Small bacteriocin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 10V, Positive-QTOF	splash10-0zi0-1819000000-62f59a92dfe2b8f307fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 20V, Positive-QTOF	splash10-0udi-4911000000-77d63cd1c42dfc33504e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 40V, Positive-QTOF	splash10-0udi-9700000000-7319d78332b92493382a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 10V, Negative-QTOF	splash10-00di-0229000000-3628a4a94cb504cc5cba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 20V, Negative-QTOF	splash10-0kgo-4953000000-4c4618238c0055ba7984	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 40V, Negative-QTOF	splash10-007n-9210000000-c80e77b8a4e18bf7a9e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 10V, Negative-QTOF	splash10-00di-0149000000-2af4b4872e85e29c2f8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 20V, Negative-QTOF	splash10-01b9-4595000000-69fe5d89eb073c882cc6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 40V, Negative-QTOF	splash10-001l-9320000000-c60866d9587b8294ca93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 10V, Positive-QTOF	splash10-0fb9-5925000000-7f0850bc8c6ee65ae0fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 20V, Positive-QTOF	splash10-0udi-9811000000-c48fd0e1af9c7800dc57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Small bacteriocin 40V, Positive-QTOF	splash10-0pec-9200000000-2178dac80a7fd466eae0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011555

KNApSAcK ID

C00057142

Chemspider ID

16404569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17933559

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Small bacteriocin (HMDB0033503)

MOL for HMDB0033503 (Small bacteriocin)

3D MOL for HMDB0033503 (Small bacteriocin)

3D SDF for HMDB0033503 (Small bacteriocin)

3D-SDF for HMDB0033503 (Small bacteriocin)

PDB for HMDB0033503 (Small bacteriocin)

3D PDB for HMDB0033503 (Small bacteriocin)

SMILES for HMDB0033503 (Small bacteriocin)

INCHI for HMDB0033503 (Small bacteriocin)

Structure for HMDB0033503 (Small bacteriocin)

3D Structure for HMDB0033503 (Small bacteriocin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra