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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:22:22 UTC

Update Date

2021-09-26 22:57:00 UTC

HMDB ID

HMDB0247366

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hydroxymethylflucloxacillin

Description

5-Hydroxymethylflucloxacillin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on 5-Hydroxymethylflucloxacillin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxymethylflucloxacillin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxymethylflucloxacillin 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


  Mrv1652309112102222D          

 31 34  0  0  0  0            999 V2000
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    3.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    3.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    1.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739    2.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    4.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.7927    0.0000 C   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  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

HMDB0247366
     RDKit          3D
5-Hydroxymethylflucloxacillin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.3229    0.6657    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.5838    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -1.7874    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.3589    1.1945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611    0.6458   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    0.2234   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.1353   -0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.7184    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.5631    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    1.5004    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.9343    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.4679    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.1773    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.5257    3.1463 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -2.5120    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562   -3.1505    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -2.4630   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.1298   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -0.2583   -1.7547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.9817    0.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    3.0878    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.8660    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    3.9439    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    5.1929    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    0.5457   -1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    1.0554   -2.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    0.0015   -1.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -0.7024   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -2.1142   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -2.8037   -1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -2.6690   -1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    0.4394    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    1.1339    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    1.3752   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.5874    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -1.8887   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -2.6998    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.7203   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -0.8189   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.1354   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -3.0481    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -4.2021    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -2.9906   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    3.8706   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    3.8303    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    5.3717    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -0.2272   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -3.6452   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28  2  1  0
 27  5  1  0
 22 10  2  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 31 48  1  0
M  END


  Mrv1652309112102222D          

 31 34  0  0  0  0            999 V2000
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    3.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    3.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    1.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739    2.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    4.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.7927    0.0000 C   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  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247366

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)SC2C(NC(=O)C3=C(CO)ON=C3C3=C(F)C=CC=C3Cl)C(=O)N2C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClFN3O6S/c1-19(2)14(18(28)29)24-16(27)13(17(24)31-19)22-15(26)11-9(6-25)30-23-12(11)10-7(20)4-3-5-8(10)21/h3-5,13-14,17,25H,6H2,1-2H3,(H,22,26)(H,28,29)

> <INCHI_KEY>
ZUBWLMQDPXVIGD-UHFFFAOYSA-N

> <FORMULA>
C19H17ClFN3O6S

> <MOLECULAR_WEIGHT>
469.87

> <EXACT_MASS>
469.0510623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.572683136066814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.3975316280000003

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.774881327522456

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7055068867611687

> <JCHEM_PKA_STRONGEST_BASIC>
-2.237463468404583

> <JCHEM_POLAR_SURFACE_AREA>
132.97

> <JCHEM_REFRACTIVITY>
108.3972

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5hydroxyfloxacillin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247366
     RDKit          3D
5-Hydroxymethylflucloxacillin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.3229    0.6657    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.5838    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -1.7874    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.3589    1.1945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611    0.6458   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    0.2234   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.1353   -0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.7184    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.5631    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    1.5004    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.9343    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.4679    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.1773    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.5257    3.1463 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -2.5120    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562   -3.1505    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -2.4630   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.1298   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -0.2583   -1.7547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.9817    0.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    3.0878    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.8660    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    3.9439    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    5.1929    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    0.5457   -1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    1.0554   -2.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    0.0015   -1.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -0.7024   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -2.1142   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -2.8037   -1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -2.6690   -1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    0.4394    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    1.1339    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    1.3752   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.5874    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -1.8887   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -2.6998    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.7203   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -0.8189   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.1354   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -3.0481    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -4.2021    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -2.9906   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    3.8706   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    3.8303    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    5.3717    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -0.2272   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -3.6452   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28  2  1  0
 27  5  1  0
 22 10  2  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 31 48  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       4.779   3.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.634   2.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.729   1.264   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.264   1.740   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.264   3.280   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.729   3.756   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -0.276   3.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.276   1.740   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.365   0.651   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.365   4.369   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.852   3.971   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.251   2.483   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.941   5.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.700   6.581   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.072   7.280   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -6.161   6.191   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.462   4.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.161   3.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.699   3.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.398   1.994   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.560   0.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.022   0.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.322   2.155   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -3.785   2.236   0.000  0.00  0.00          Cl+0
HETATM   25  F   UNK     0      -8.538   4.657   0.000  0.00  0.00           F+0
HETATM   26  C   UNK     0      -2.328   7.280   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.247   8.818   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.205  -0.200   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.711  -0.520   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.174  -1.345   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.779   1.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   31                                             
CONECT    3    2    4   28                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   19                                                            
CONECT   26   14   27                                                       
CONECT   27   26                                                            
CONECT   28    3   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0247366
HETATM    1  C1  UNL     1      -5.323   0.666   0.241  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.475  -0.584   0.106  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.253  -1.787   0.524  1.00  0.00           C  
HETATM    4  S1  UNL     1      -3.003  -0.359   1.194  1.00  0.00           S  
HETATM    5  C4  UNL     1      -2.161   0.646  -0.057  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.818   0.223  -0.507  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.283   1.135  -0.235  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.557   0.718   0.155  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.684  -0.563   0.257  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.723   1.500   0.453  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.968   0.934   0.783  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.338  -0.468   0.890  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.236  -1.177   2.058  1.00  0.00           C  
HETATM   14  F1  UNL     1       3.769  -0.526   3.146  1.00  0.00           F  
HETATM   15  C11 UNL     1       4.583  -2.512   2.179  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.056  -3.151   1.052  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.170  -2.463  -0.139  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.820  -1.130  -0.244  1.00  0.00           C  
HETATM   19 CL1  UNL     1       4.965  -0.258  -1.755  1.00  0.00          CL  
HETATM   20  N2  UNL     1       4.778   1.982   0.988  1.00  0.00           N  
HETATM   21  O2  UNL     1       4.136   3.088   0.812  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.868   2.866   0.482  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.851   3.944   0.210  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.476   5.193   0.357  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.449   0.546  -1.844  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.101   1.055  -2.926  1.00  0.00           O  
HETATM   27  N3  UNL     1      -2.622   0.001  -1.301  1.00  0.00           N  
HETATM   28  C18 UNL     1      -3.829  -0.702  -1.211  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.767  -2.114  -1.623  1.00  0.00           C  
HETATM   30  O5  UNL     1      -4.797  -2.804  -1.680  1.00  0.00           O  
HETATM   31  O6  UNL     1      -2.548  -2.669  -1.947  1.00  0.00           O  
HETATM   32  H1  UNL     1      -6.409   0.439   0.121  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.111   1.134   1.221  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.957   1.375  -0.536  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.647  -1.587   1.571  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.177  -1.889  -0.079  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.652  -2.700   0.615  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.319   1.720  -0.008  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.539  -0.819  -0.372  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.057   2.135  -0.357  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.491  -3.048   3.117  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.351  -4.202   1.065  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.550  -2.991  -1.024  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.531   3.871  -0.839  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.004   3.830   0.876  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.576   5.372   1.337  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.542  -0.227  -1.970  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.324  -3.645  -1.886  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   28
CONECT    3   35   36   37
CONECT    4    5
CONECT    5    6   27   38
CONECT    6    7   25   39
CONECT    7    8   40
CONECT    8    9    9   10
CONECT   10   11   22   22
CONECT   11   12   20   20
CONECT   12   13   13   18
CONECT   13   14   15
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19
CONECT   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   24   44   45
CONECT   24   46
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   47
CONECT   29   30   30   31
CONECT   31   48
END

HMDB0247366
     RDKit          3D
5-Hydroxymethylflucloxacillin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.3229    0.6657    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.5838    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -1.7874    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.3589    1.1945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611    0.6458   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    0.2234   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.1353   -0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.7184    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.5631    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    1.5004    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.9343    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.4679    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.1773    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.5257    3.1463 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -2.5120    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562   -3.1505    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -2.4630   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.1298   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -0.2583   -1.7547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.9817    0.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    3.0878    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.8660    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    3.9439    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    5.1929    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    0.5457   -1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    1.0554   -2.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    0.0015   -1.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -0.7024   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -2.1142   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -2.8037   -1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -2.6690   -1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    0.4394    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    1.1339    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    1.3752   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.5874    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -1.8887   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -2.6998    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.7203   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -0.8189   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.1354   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -3.0481    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -4.2021    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -2.9906   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    3.8706   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    3.8303    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    5.3717    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -0.2272   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -3.6452   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28  2  1  0
 27  5  1  0
 22 10  2  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 31 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇ClFN₃O₆S

Average Molecular Weight

469.87

Monoisotopic Molecular Weight

469.0510623

IUPAC Name

6-[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

5hydroxyfloxacillin

CAS Registry Number

Not Available

SMILES

CC1(C)SC2C(NC(=O)C3=C(CO)ON=C3C3=C(F)C=CC=C3Cl)C(=O)N2C1C(O)=O

InChI Identifier

InChI=1S/C19H17ClFN3O6S/c1-19(2)14(18(28)29)24-16(27)13(17(24)31-19)22-15(26)11-9(6-25)30-23-12(11)10-7(20)4-3-5-8(10)21/h3-5,13-14,17,25H,6H2,1-2H3,(H,22,26)(H,28,29)

InChI Key

ZUBWLMQDPXVIGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
C-nitro compound
Organic nitro compound
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Acetal
Oxacycle
Organic oxoazanium
Organoheterocyclic compound
Polyol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD0-2062 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.05	ALOGPS
logP	1.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.4 m³·mol⁻¹	ChemAxon
Polarizability	42.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.337	30932474
DeepCCS	[M-H]-	207.979	30932474
DeepCCS	[M-2H]-	241.353	30932474
DeepCCS	[M+Na]+	216.582	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	194.0	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.0	32859911
AllCCS	[M-H]-	193.6	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	193.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxymethylflucloxacillin	CC1(C)SC2C(NC(=O)C3=C(CO)ON=C3C3=C(F)C=CC=C3Cl)C(=O)N2C1C(O)=O	4795.4	Standard polar	33892256
5-Hydroxymethylflucloxacillin	CC1(C)SC2C(NC(=O)C3=C(CO)ON=C3C3=C(F)C=CC=C3Cl)C(=O)N2C1C(O)=O	2859.3	Standard non polar	33892256
5-Hydroxymethylflucloxacillin	CC1(C)SC2C(NC(=O)C3=C(CO)ON=C3C3=C(F)C=CC=C3Cl)C(=O)N2C1C(O)=O	3512.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxymethylflucloxacillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C3=C(CO[Si](C)(C)C)ON=C3C3=C(F)C=CC=C3Cl)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	3430.8	Semi standard non polar	33892256
5-Hydroxymethylflucloxacillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C3=C(CO[Si](C)(C)C)ON=C3C3=C(F)C=CC=C3Cl)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	3331.4	Standard non polar	33892256
5-Hydroxymethylflucloxacillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C3=C(CO[Si](C)(C)C)ON=C3C3=C(F)C=CC=C3Cl)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4007.6	Standard polar	33892256
5-Hydroxymethylflucloxacillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C3=C(CO[Si](C)(C)C(C)(C)C)ON=C3C3=C(F)C=CC=C3Cl)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	3924.7	Semi standard non polar	33892256
5-Hydroxymethylflucloxacillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C3=C(CO[Si](C)(C)C(C)(C)C)ON=C3C3=C(F)C=CC=C3Cl)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	3883.0	Standard non polar	33892256
5-Hydroxymethylflucloxacillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C3=C(CO[Si](C)(C)C(C)(C)C)ON=C3C3=C(F)C=CC=C3Cl)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4192.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi3-7917400000-2b6baf1e5b97ef7caaba	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethylflucloxacillin GC-MS (TBDMS_2_3) - 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 - 5-Hydroxymethylflucloxacillin 10V, Positive-QTOF	splash10-03di-0937500000-c709c8f3b4116fa7976f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethylflucloxacillin 20V, Positive-QTOF	splash10-0il0-0492100000-f30abb31b79703721a11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethylflucloxacillin 40V, Positive-QTOF	splash10-03di-3970000000-1082575cdea63894e353	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethylflucloxacillin 10V, Negative-QTOF	splash10-004l-0009300000-4e296a34f2a5ae0ba4b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethylflucloxacillin 20V, Negative-QTOF	splash10-000t-3194600000-07eba89638bbaf50c504	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethylflucloxacillin 40V, Negative-QTOF	splash10-001j-5490200000-bfa812acc4f7a00801d1	2021-10-12	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

10444359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23277243

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 5-Hydroxymethylflucloxacillin (HMDB0247366)

MOL for HMDB0247366 (5-Hydroxymethylflucloxacillin)

3D MOL for HMDB0247366 (5-Hydroxymethylflucloxacillin)

3D SDF for HMDB0247366 (5-Hydroxymethylflucloxacillin)

3D-SDF for HMDB0247366 (5-Hydroxymethylflucloxacillin)

PDB for HMDB0247366 (5-Hydroxymethylflucloxacillin)

3D PDB for HMDB0247366 (5-Hydroxymethylflucloxacillin)

SMILES for HMDB0247366 (5-Hydroxymethylflucloxacillin)

INCHI for HMDB0247366 (5-Hydroxymethylflucloxacillin)

Structure for HMDB0247366 (5-Hydroxymethylflucloxacillin)

3D Structure for HMDB0247366 (5-Hydroxymethylflucloxacillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra