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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:41:07 UTC

Update Date

2021-09-26 22:59:54 UTC

HMDB ID

HMDB0249192

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bicyclomycin benzoate

Description

Bicyclomycin benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on Bicyclomycin benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bicyclomycin benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bicyclomycin benzoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112105412D          

 29 31  0  0  0  0            999 V2000
    1.4337   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -2.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -3.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    1.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -2.1122    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 14 26  1  0  0  0  0
 18 27  1  0  0  0  0
 13 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END

HMDB0249192
     RDKit          3D
Bicyclomycin benzoate
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.2761    2.1091   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    1.3705   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    1.9846    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    2.0362    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    0.9872    0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -0.2298    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -1.0646    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -0.1748   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.6662    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.8853    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.7533    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -2.1645    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.0923    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.2641   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -2.4039   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -0.1120   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.3006   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.7590   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0291   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    2.2006   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    1.1520   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.2150   -1.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.0355   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -0.1283   -2.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    0.0440   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -0.2874   -1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.9383    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7937    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -1.1841    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    1.7998   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    3.1117   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    1.5017    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    3.0367    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.9657    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    2.2099   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.8452   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.6702    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -2.7720    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -3.7774    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -3.2846    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.2860    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.8347    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -2.7471    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -1.3116   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    0.6119   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    2.9000   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    3.1990   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    1.3322   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.6965   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -0.9660   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -1.6899    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 25  2  1  0
 28  6  1  0
 21 16  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 26 50  1  0
 27 51  1  0
M  END

  Mrv1652309112105412D          

 29 31  0  0  0  0            999 V2000
    1.4337   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -2.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -3.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    1.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -2.1122    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 14 26  1  0  0  0  0
 18 27  1  0  0  0  0
 13 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249192

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O8/c1-11-8-9-29-19(16(25)20-18(11,27)15(24)21-19)14(23)17(2,26)10-28-13(22)12-6-4-3-5-7-12/h3-7,14,23,26-27H,1,8-10H2,2H3,(H,20,25)(H,21,24)

> <INCHI_KEY>
YYGLCPHONATYBU-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O8

> <MOLECULAR_WEIGHT>
406.391

> <EXACT_MASS>
406.137615676

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37038473583053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-3-{6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl}-2-methylpropyl benzoate

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
0.10766578466666624

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.845784382258238

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.297920919855247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619861337082737

> <JCHEM_POLAR_SURFACE_AREA>
154.42000000000002

> <JCHEM_REFRACTIVITY>
97.3242

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-3-{6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl}-2-methylpropyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249192
     RDKit          3D
Bicyclomycin benzoate
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.2761    2.1091   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    1.3705   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    1.9846    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    2.0362    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    0.9872    0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -0.2298    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -1.0646    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -0.1748   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.6662    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.8853    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.7533    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -2.1645    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.0923    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.2641   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -2.4039   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -0.1120   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.3006   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.7590   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0291   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    2.2006   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    1.1520   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.2150   -1.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.0355   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -0.1283   -2.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    0.0440   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -0.2874   -1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.9383    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7937    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -1.1841    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    1.7998   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    3.1117   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    1.5017    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    3.0367    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.9657    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    2.2099   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.8452   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.6702    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -2.7720    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -3.7774    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -3.2846    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.2860    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.8347    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -2.7471    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -1.3116   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    0.6119   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    2.9000   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    3.1990   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    1.3322   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.6965   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -0.9660   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -1.6899    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 25  2  1  0
 28  6  1  0
 21 16  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 26 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.676  -4.227   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.739  -3.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.960  -2.068   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.383  -2.657   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.584  -4.184   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.362  -5.122   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.007  -4.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.229  -3.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.652  -4.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.853  -5.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.631  -6.890   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.208  -6.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.801  -1.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.391  -0.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.302   0.728   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.121   0.139   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.302   2.268   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.391   3.357   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.931   3.357   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.520   4.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.019   2.268   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.019   0.728   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.931  -0.361   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.700   2.118   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.229   2.306   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.700   0.878   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.801   4.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.726  -1.985   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.517  -3.943   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   29                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    2   14   28                                                  
CONECT   14   13   15   23   26                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24   27                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   14                                                       
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   14                                                       
CONECT   27   18                                                            
CONECT   28   13                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0249192
HETATM    1  C1  UNL     1      -5.276   2.109  -0.634  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.282   1.371  -0.205  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.420   1.985   0.836  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.966   2.036   0.476  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.210   0.987   0.977  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.480  -0.230   0.302  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.265  -1.065   0.173  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.721  -0.175  -0.365  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.335  -1.666   1.380  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.329  -2.885   1.930  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.645  -0.753   2.387  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.735  -2.165   0.915  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.494  -1.092   0.449  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.764  -1.264  -0.017  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.267  -2.404  -0.031  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.554  -0.112  -0.508  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.834  -0.301  -0.975  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.592   0.759  -1.439  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.045   2.029  -1.429  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.776   2.201  -0.963  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.027   1.152  -0.504  1.00  0.00           C  
HETATM   22  N1  UNL     1      -1.764   0.215  -1.080  1.00  0.00           N  
HETATM   23  C17 UNL     1      -2.987   0.036  -1.729  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.084  -0.128  -2.983  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.220   0.044  -0.862  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.325  -0.287  -1.586  1.00  0.00           O  
HETATM   27  N2  UNL     1      -3.903  -0.938   0.189  1.00  0.00           N  
HETATM   28  C19 UNL     1      -2.667  -0.794   0.907  1.00  0.00           C  
HETATM   29  O8  UNL     1      -2.669  -1.184   2.099  1.00  0.00           O  
HETATM   30  H1  UNL     1      -5.981   1.800  -1.382  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.415   3.112  -0.213  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.581   1.502   1.827  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.794   3.037   0.970  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.546   2.966   0.963  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.881   2.210  -0.594  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.365  -1.845  -0.602  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.724   0.670   0.144  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.673  -2.772   3.000  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.371  -3.777   2.009  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.157  -3.285   1.301  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.504  -0.286   2.234  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.511  -2.835   0.058  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.212  -2.747   1.705  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.244  -1.312  -0.974  1.00  0.00           H  
HETATM   45  H16 UNL     1       7.597   0.612  -1.807  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.598   2.900  -1.782  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.317   3.199  -0.943  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.014   1.332  -0.139  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.958   0.696  -1.580  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.100  -0.966  -2.270  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.584  -1.690   0.364  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   25
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6
CONECT    6    7   22   28
CONECT    7    8    9   36
CONECT    8   37
CONECT    9   10   11   12
CONECT   10   38   39   40
CONECT   11   41
CONECT   12   13   42   43
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   48
CONECT   22   23   49
CONECT   23   24   24   25
CONECT   25   26   27
CONECT   26   50
CONECT   27   28   51
CONECT   28   29   29
END

HMDB0249192
     RDKit          3D
Bicyclomycin benzoate
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.2761    2.1091   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    1.3705   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    1.9846    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    2.0362    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    0.9872    0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -0.2298    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -1.0646    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -0.1748   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.6662    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.8853    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.7533    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -2.1645    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.0923    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.2641   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -2.4039   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -0.1120   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.3006   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.7590   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0291   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    2.2006   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    1.1520   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.2150   -1.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.0355   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -0.1283   -2.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    0.0440   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -0.2874   -1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.9383    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7937    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -1.1841    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    1.7998   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    3.1117   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    1.5017    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    3.0367    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.9657    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    2.2099   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.8452   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.6702    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -2.7720    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -3.7774    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -3.2846    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.2860    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.8347    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -2.7471    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -1.3116   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    0.6119   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    2.9000   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    3.1990   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    1.3322   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.6965   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -0.9660   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -1.6899    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 25  2  1  0
 28  6  1  0
 21 16  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 26 50  1  0
 27 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Bicyclomycin benzoic acid	Generator
2,3-Dihydroxy-2-methyl-3-{6,8,10-trihydroxy-5-methylidene-2-oxa-7,9-diazabicyclo[4.2.2]deca-7,9-dien-1-yl}propyl benzoic acid	HMDB

Chemical Formula

C₁₉H₂₂N₂O₈

Average Molecular Weight

406.391

Monoisotopic Molecular Weight

406.137615676

IUPAC Name

2,3-dihydroxy-3-{6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl}-2-methylpropyl benzoate

Traditional Name

2,3-dihydroxy-3-{6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl}-2-methylpropyl benzoate

CAS Registry Number

Not Available

SMILES

CC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO2

InChI Identifier

InChI=1S/C19H22N2O8/c1-11-8-9-29-19(16(25)20-18(11,27)15(24)21-19)14(23)17(2,26)10-28-13(22)12-6-4-3-5-7-12/h3-7,14,23,26-27H,1,8-10H2,2H3,(H,20,25)(H,21,24)

InChI Key

YYGLCPHONATYBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Tertiary alcohol
Cyclic carboximidic acid
1,2-diol
Carboxylic acid ester
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Alcohol
Organic oxide
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-0.39	ALOGPS
logP	0.11	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.32 m³·mol⁻¹	ChemAxon
Polarizability	39.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	224.003	30932474
DeepCCS	[M+Na]+	199.122	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	196.9	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bicyclomycin benzoate	CC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO2	4786.8	Standard polar	33892256
Bicyclomycin benzoate	CC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO2	2923.4	Standard non polar	33892256
Bicyclomycin benzoate	CC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO2	3271.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bicyclomycin benzoate,4TMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)NC1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3033.6	Semi standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)NC1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3013.8	Standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)NC1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	4173.1	Standard polar	33892256
Bicyclomycin benzoate,4TMS,isomer #2	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)NC(=O)C1(O[Si](C)(C)C)N([Si](C)(C)C)C2=O	3036.6	Semi standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #2	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)NC(=O)C1(O[Si](C)(C)C)N([Si](C)(C)C)C2=O	3025.9	Standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #2	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)NC(=O)C1(O[Si](C)(C)C)N([Si](C)(C)C)C2=O	4021.5	Standard polar	33892256
Bicyclomycin benzoate,4TMS,isomer #3	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O)C(=O)N2[Si](C)(C)C	3037.4	Semi standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #3	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O)C(=O)N2[Si](C)(C)C	3042.4	Standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #3	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O)C(=O)N2[Si](C)(C)C	3902.5	Standard polar	33892256
Bicyclomycin benzoate,4TMS,isomer #4	C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3043.4	Semi standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #4	C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3052.7	Standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #4	C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3916.3	Standard polar	33892256
Bicyclomycin benzoate,4TMS,isomer #5	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3038.4	Semi standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #5	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3002.7	Standard non polar	33892256
Bicyclomycin benzoate,4TMS,isomer #5	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3836.3	Standard polar	33892256
Bicyclomycin benzoate,5TMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3102.0	Semi standard non polar	33892256
Bicyclomycin benzoate,5TMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3068.8	Standard non polar	33892256
Bicyclomycin benzoate,5TMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3683.2	Standard polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)NC1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3809.2	Semi standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)NC1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3644.4	Standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #1	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)NC1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	4302.0	Standard polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #2	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)NC(=O)C1(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3816.6	Semi standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #2	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)NC(=O)C1(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3679.2	Standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #2	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)NC(=O)C1(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4180.2	Standard polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #3	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O)C(=O)N2[Si](C)(C)C(C)(C)C	3852.7	Semi standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #3	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O)C(=O)N2[Si](C)(C)C(C)(C)C	3732.2	Standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #3	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O)C(=O)N2[Si](C)(C)C(C)(C)C	4068.8	Standard polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #4	C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3874.8	Semi standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #4	C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3735.8	Standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #4	C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	4076.4	Standard polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #5	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3827.6	Semi standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #5	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3692.3	Standard non polar	33892256
Bicyclomycin benzoate,4TBDMS,isomer #5	C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	4017.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-3910000000-40ff424f2547942fc923	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	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 - Bicyclomycin benzoate 10V, Positive-QTOF	splash10-0a4i-0000900000-f09fc08860134244f34e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomycin benzoate 20V, Positive-QTOF	splash10-0550-7492300000-32606292decb694daf71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomycin benzoate 40V, Positive-QTOF	splash10-0bt9-1190000000-40fe5c255907a08b6e3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomycin benzoate 10V, Negative-QTOF	splash10-0ab9-1253900000-05e62a29b6f3c8408488	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomycin benzoate 20V, Negative-QTOF	splash10-004j-2900000000-27806c8d405237252a98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomycin benzoate 40V, Negative-QTOF	splash10-004j-3950000000-fe23653b9b1786dadb45	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

49697264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78122504

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bicyclomycin benzoate (HMDB0249192)

MOL for HMDB0249192 (Bicyclomycin benzoate)

3D MOL for HMDB0249192 (Bicyclomycin benzoate)

3D SDF for HMDB0249192 (Bicyclomycin benzoate)

3D-SDF for HMDB0249192 (Bicyclomycin benzoate)

PDB for HMDB0249192 (Bicyclomycin benzoate)

3D PDB for HMDB0249192 (Bicyclomycin benzoate)

SMILES for HMDB0249192 (Bicyclomycin benzoate)

INCHI for HMDB0249192 (Bicyclomycin benzoate)

Structure for HMDB0249192 (Bicyclomycin benzoate)

3D Structure for HMDB0249192 (Bicyclomycin benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra