Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:29:23 UTC

Update Date

2021-09-26 22:57:12 UTC

HMDB ID

HMDB0247486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mdz-glucuronide

Description

Mdz-glucuronide belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom. Based on a literature review very few articles have been published on Mdz-glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mdz-glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mdz-glucuronide 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


  Mrv1652309112102292D          

 36 40  0  0  0  0            999 V2000
    3.2376    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    1.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    2.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.7621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    5.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    5.1170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -2.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -2.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  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
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 27 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END

HMDB0247486
     RDKit          3D
Mdz-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.6945    2.1671    1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.7707    2.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    2.7257    2.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.3169    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.4538    1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.3795    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -1.1836   -0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.3951   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -1.2398   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -2.5734   -1.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -3.0630   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -2.0288   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.9502   -1.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.3682   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    1.3302   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.6453   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.9183   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    4.5490   -1.1745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    1.8888   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    0.6055   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -0.3458   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.0771    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.9515    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    1.2196    2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    0.3712    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -0.6933    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -0.9140    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -1.9824   -0.3330 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.5021   -1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -2.0639   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -0.7940   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -1.8499   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -1.1511    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -1.4882    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.1057    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    1.1437    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    2.9628    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.0149    3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.6861   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.5019   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.0981   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -4.0741   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    1.1407   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    3.4876   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0580   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.6210    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.0654    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    0.5590    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -1.3591    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -3.1305   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.5895   -3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    0.0559   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -1.5568   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -1.9868    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -1.9710   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2376   -0.1353    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7455    0.7995    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 13  9  1  0
 20 14  1  0
 27 22  1  0
 30 12  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
 11 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 34 55  1  0
 35 56  1  0
 36 57  1  0
M  END


  Mrv1652309112102292D          

 36 40  0  0  0  0            999 V2000
    3.2376    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    1.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    2.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.7621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    5.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    5.1170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -2.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -2.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  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
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 27 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247486

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)

> <INCHI_KEY>
ICIUMXQTLQXWGL-UHFFFAOYSA-N

> <FORMULA>
C24H21ClFN3O7

> <MOLECULAR_WEIGHT>
517.89

> <EXACT_MASS>
517.1052059

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25235198799687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.35763470938444614

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227389860264298

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9294164370263913

> <JCHEM_PKA_STRONGEST_BASIC>
4.992184432013875

> <JCHEM_POLAR_SURFACE_AREA>
146.63000000000002

> <JCHEM_REFRACTIVITY>
133.41260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247486
     RDKit          3D
Mdz-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.6945    2.1671    1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.7707    2.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    2.7257    2.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.3169    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.4538    1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.3795    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -1.1836   -0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.3951   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -1.2398   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -2.5734   -1.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -3.0630   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -2.0288   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.9502   -1.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.3682   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    1.3302   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.6453   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.9183   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    4.5490   -1.1745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    1.8888   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    0.6055   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -0.3458   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.0771    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.9515    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    1.2196    2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    0.3712    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -0.6933    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -0.9140    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -1.9824   -0.3330 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.5021   -1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -2.0639   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -0.7940   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -1.8499   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -1.1511    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -1.4882    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.1057    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    1.1437    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    2.9628    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.0149    3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.6861   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.5019   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.0981   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -4.0741   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    1.1407   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    3.4876   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0580   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.6210    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.0654    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    0.5590    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -1.3591    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -3.1305   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.5895   -3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    0.0559   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -1.5568   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -1.9868    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -1.9710   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2376   -0.1353    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7455    0.7995    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 13  9  1  0
 20 14  1  0
 27 22  1  0
 30 12  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
 11 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 34 55  1  0
 35 56  1  0
 36 57  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       6.044   6.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.327   4.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.747   4.308   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.618   2.773   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.118   2.422   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.321   3.739   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.782   3.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.870   5.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.339   4.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.721   3.459   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.633   2.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.164   2.388   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -0.810   3.289   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       3.271   6.526   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.683   7.140   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.105   7.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.651   7.027   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.515   8.033   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.226   9.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.228  10.052   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.394   9.046   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       3.848   9.552   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0       5.522   1.002   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.994   0.809   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.397  -0.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.328  -1.837   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.731  -3.257   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.203  -3.450   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.272  -2.223   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.869  -0.803   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.256  -2.416   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.853  -3.835   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.187  -1.189   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.606  -4.869   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.661  -4.484   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.855  -1.644   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14    1                                                       
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   36                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28                                                            
CONECT   35   27                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0247486
HETATM    1  O1  UNL     1      -2.695   2.167   1.727  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.745   1.771   2.283  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.546   2.726   2.891  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.121   0.317   2.291  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.195  -0.454   1.637  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.229  -0.380   0.267  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.212  -1.184  -0.238  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.284  -0.395  -0.980  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.220  -1.240  -1.509  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.304  -2.573  -1.821  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.887  -3.063  -2.191  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.779  -2.029  -2.123  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.051  -0.950  -1.709  1.00  0.00           N  
HETATM   14  C8  UNL     1       1.576   0.368  -1.530  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.698   1.330  -1.914  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.168   2.645  -1.801  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.460   2.918  -1.327  1.00  0.00           C  
HETATM   18 CL1  UNL     1       3.058   4.549  -1.174  1.00  0.00          CL  
HETATM   19  C12 UNL     1       3.306   1.889  -0.957  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.865   0.606  -1.054  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.879  -0.346  -0.642  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.786  -0.077   0.402  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.772   0.951   1.286  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.746   1.220   2.232  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.832   0.371   2.296  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.912  -0.693   1.434  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.920  -0.914   0.513  1.00  0.00           C  
HETATM   28  F1  UNL     1       6.025  -1.982  -0.333  1.00  0.00           F  
HETATM   29  N3  UNL     1       4.012  -1.502  -1.266  1.00  0.00           N  
HETATM   30  C21 UNL     1       3.261  -2.064  -2.392  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.583  -0.794  -0.228  1.00  0.00           C  
HETATM   32  O5  UNL     1      -4.567  -1.850  -1.102  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.508  -1.151   0.939  1.00  0.00           C  
HETATM   34  O6  UNL     1      -6.754  -1.488   0.469  1.00  0.00           O  
HETATM   35  C24 UNL     1      -5.538   0.106   1.819  1.00  0.00           C  
HETATM   36  O7  UNL     1      -5.999   1.144   1.027  1.00  0.00           O  
HETATM   37  H1  UNL     1      -5.462   2.963   2.513  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.102   0.015   3.369  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.048   0.686  -0.046  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.043   0.502  -0.438  1.00  0.00           H  
HETATM   41  H5  UNL     1      -1.941  -0.098  -1.819  1.00  0.00           H  
HETATM   42  H6  UNL     1       1.099  -4.074  -2.485  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.241   1.141  -2.337  1.00  0.00           H  
HETATM   44  H8  UNL     1       0.575   3.488  -2.066  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.329   2.058  -0.655  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.900   1.621   1.338  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.639   2.065   2.885  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.607   0.559   3.027  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.759  -1.359   1.481  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.538  -3.131  -2.448  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.466  -1.589  -3.345  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.111   0.056  -0.751  1.00  0.00           H  
HETATM   53  H17 UNL     1      -4.762  -1.557  -2.047  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.993  -1.987   1.481  1.00  0.00           H  
HETATM   55  H19 UNL     1      -6.719  -1.971  -0.380  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.238  -0.135   2.645  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.745   0.800   0.467  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   37
CONECT    4    5   35   38
CONECT    5    6
CONECT    6    7   31   39
CONECT    7    8
CONECT    8    9   40   41
CONECT    9   10   10   13
CONECT   10   11
CONECT   11   12   12   42
CONECT   12   13   30
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   19
CONECT   19   20   20   45
CONECT   20   21
CONECT   21   22   29   29
CONECT   22   23   23   27
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   28
CONECT   29   30
CONECT   30   50   51
CONECT   31   32   33   52
CONECT   32   53
CONECT   33   34   35   54
CONECT   34   55
CONECT   35   36   56
CONECT   36   57
END

HMDB0247486
     RDKit          3D
Mdz-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.6945    2.1671    1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.7707    2.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    2.7257    2.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.3169    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.4538    1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.3795    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -1.1836   -0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.3951   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -1.2398   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -2.5734   -1.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -3.0630   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -2.0288   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.9502   -1.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.3682   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    1.3302   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.6453   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.9183   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    4.5490   -1.1745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    1.8888   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    0.6055   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -0.3458   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.0771    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.9515    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    1.2196    2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    0.3712    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -0.6933    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -0.9140    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -1.9824   -0.3330 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.5021   -1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -2.0639   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -0.7940   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -1.8499   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -1.1511    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -1.4882    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.1057    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    1.1437    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    2.9628    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.0149    3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.6861   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.5019   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.0981   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -4.0741   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    1.1407   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    3.4876   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0580   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.6210    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.0654    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    0.5590    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -1.3591    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -3.1305   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.5895   -3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    0.0559   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -1.5568   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -1.9868    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -1.9710   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2376   -0.1353    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7455    0.7995    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 13  9  1  0
 20 14  1  0
 27 22  1  0
 30 12  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
 11 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 34 55  1  0
 35 56  1  0
 36 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁ClFN₃O₇

Average Molecular Weight

517.89

Monoisotopic Molecular Weight

517.1052059

IUPAC Name

6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)

InChI Key

ICIUMXQTLQXWGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

Imidazo[1,5-a][1,4]benzodiazepines

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Imidazo[1,5-a][1,4]benzodiazepine
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Para-diazepine
Halobenzene
Beta-hydroxy acid
Fluorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Hydroxy acid
Monosaccharide
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Ketimine
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organochloride
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Imine
Hydrocarbon derivative
Organohalogen 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)

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	2.02	ALOGPS
logP	0.36	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.41 m³·mol⁻¹	ChemAxon
Polarizability	49.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	239.535	30932474
DeepCCS	[M+Na]+	215.235	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	211.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mdz-glucuronide	OC1C(O)C(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)OC(C1O)C(O)=O	5517.0	Standard polar	33892256
Mdz-glucuronide	OC1C(O)C(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)OC(C1O)C(O)=O	3939.9	Standard non polar	33892256
Mdz-glucuronide	OC1C(O)C(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)OC(C1O)C(O)=O	4333.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mdz-glucuronide GC-MS (TBDMS_2_6) - 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 - Mdz-glucuronide 10V, Positive-QTOF	splash10-014i-0002090000-6fafa136daeb1f3b24a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mdz-glucuronide 20V, Positive-QTOF	splash10-0fdo-0109430000-d2dd66fa40fc75b39ab9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mdz-glucuronide 40V, Positive-QTOF	splash10-05i3-0129000000-94362ed6958aa61a45f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mdz-glucuronide 10V, Negative-QTOF	splash10-0002-0000910000-13f546ad1a0158cd2389	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mdz-glucuronide 20V, Negative-QTOF	splash10-00di-3009200000-ae6b1336f72e39b76d9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mdz-glucuronide 40V, Negative-QTOF	splash10-01x3-8039000000-0247f37aeba7d55fa269	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

22378575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14324841

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 Mdz-glucuronide (HMDB0247486)

MOL for HMDB0247486 (Mdz-glucuronide)

3D MOL for HMDB0247486 (Mdz-glucuronide)

3D SDF for HMDB0247486 (Mdz-glucuronide)

3D-SDF for HMDB0247486 (Mdz-glucuronide)

PDB for HMDB0247486 (Mdz-glucuronide)

3D PDB for HMDB0247486 (Mdz-glucuronide)

SMILES for HMDB0247486 (Mdz-glucuronide)

INCHI for HMDB0247486 (Mdz-glucuronide)

Structure for HMDB0247486 (Mdz-glucuronide)

3D Structure for HMDB0247486 (Mdz-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra