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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:16:59 UTC

Update Date

2021-09-26 22:58:13 UTC

HMDB ID

HMDB0248114

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Albaconazole

Description

Albaconazole belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review a significant number of articles have been published on Albaconazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Albaconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Albaconazole 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


  Mrv1652309112103172D          

 30 33  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
  2 19  1  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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0248114
     RDKit          3D
Albaconazole
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.1297    0.4534   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -0.2706   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -0.2846   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.5222    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    0.5209    1.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.3178    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -0.3716    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.2425    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -1.3113    2.0433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -2.0956    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -2.0461   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -1.1754   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1303   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.9316   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    0.0748   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -0.1549   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -1.0540    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.4766    1.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -2.5208    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -2.7407    2.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.8662    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.1410    2.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.3917   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.5480    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    2.7585    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    3.8952    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    5.1105    1.2215 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    3.8041   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    2.5738   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    2.5983   -2.3533 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -0.2336   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.5550   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.3994   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.3415   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    1.2420    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.2846    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -2.7794   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -2.7100   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    0.7104   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -1.9582   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -0.7439    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -3.0648   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.7571    3.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7226    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    2.8560    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    4.6986   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 13  3  1  0
 22 18  1  0
 29 23  1  0
 12  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END


  Mrv1652309112103172D          

 30 33  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
  2 19  1  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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248114

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N1C=NC2=C(C=CC(Cl)=C2)C1=O)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3

> <INCHI_KEY>
UHIXWHUVLCAJQL-UHFFFAOYSA-N

> <FORMULA>
C20H16ClF2N5O2

> <MOLECULAR_WEIGHT>
431.83

> <EXACT_MASS>
431.0960588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.454247812749394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.815409610333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.597779326728752

> <JCHEM_PKA_STRONGEST_BASIC>
2.3815229959840614

> <JCHEM_POLAR_SURFACE_AREA>
83.60999999999999

> <JCHEM_REFRACTIVITY>
120.0837

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248114
     RDKit          3D
Albaconazole
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.1297    0.4534   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -0.2706   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -0.2846   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.5222    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    0.5209    1.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.3178    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -0.3716    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.2425    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -1.3113    2.0433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -2.0956    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -2.0461   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -1.1754   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1303   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.9316   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    0.0748   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -0.1549   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -1.0540    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.4766    1.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -2.5208    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -2.7407    2.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.8662    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.1410    2.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.3917   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.5480    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    2.7585    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    3.8952    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    5.1105    1.2215 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    3.8041   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    2.5738   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    2.5983   -2.3533 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -0.2336   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.5550   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.3994   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.3415   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    1.2420    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.2846    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -2.7794   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -2.7100   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    0.7104   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -1.9582   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -0.7439    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -3.0648   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.7571    3.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7226    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    2.8560    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    4.6986   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 13  3  1  0
 22 18  1  0
 29 23  1  0
 12  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.231  -2.104   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.001  -3.437   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.533  -3.598   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.853  -5.105   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.519  -5.875   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.375  -4.844   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.771   0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.311   0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.081   1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.311   3.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.771   3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   1.897   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      -7.081   4.565   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -7.081  -0.770   0.000  0.00  0.00           F+0
HETATM   18  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   10   18                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    3   11   15                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17   11                                                            
CONECT   18    3                                                            
CONECT   19    2   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   22                                                       
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0248114
HETATM    1  C1  UNL     1      -0.130   0.453  -2.730  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.554  -0.271  -1.467  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.644  -0.285  -0.661  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.799   0.522   0.373  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.954   0.521   1.120  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.951  -0.318   0.794  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.137  -0.372   1.500  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.146  -1.243   1.145  1.00  0.00           C  
HETATM    9 CL1  UNL     1       6.656  -1.311   2.043  1.00  0.00          CL  
HETATM   10  C7  UNL     1       5.018  -2.096   0.075  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.835  -2.046  -0.634  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.826  -1.175  -0.279  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.627  -1.130  -1.003  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.563  -1.932  -1.971  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.823   0.075  -0.836  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.775  -0.155  -1.947  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.323  -1.054   0.084  1.00  0.00           C  
HETATM   18  N3  UNL     1      -1.461  -1.477   1.119  1.00  0.00           N  
HETATM   19  C13 UNL     1      -0.577  -2.521   0.935  1.00  0.00           C  
HETATM   20  N4  UNL     1       0.113  -2.741   2.038  1.00  0.00           N  
HETATM   21  C14 UNL     1      -0.289  -1.866   2.963  1.00  0.00           C  
HETATM   22  N5  UNL     1      -1.219  -1.141   2.371  1.00  0.00           N  
HETATM   23  C15 UNL     1      -2.205   1.392  -0.359  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.675   1.548   0.971  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.073   2.758   1.478  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.042   3.895   0.727  1.00  0.00           C  
HETATM   27  F1  UNL     1      -3.435   5.110   1.222  1.00  0.00           F  
HETATM   28  C19 UNL     1      -2.605   3.804  -0.549  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.201   2.574  -1.064  1.00  0.00           C  
HETATM   30  F2  UNL     1      -1.835   2.598  -2.353  1.00  0.00           F  
HETATM   31  H1  UNL     1       0.640  -0.234  -3.234  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.947   0.555  -3.454  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.329   1.399  -2.492  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.720  -1.342  -1.878  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.076   1.242   0.723  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.272   0.285   2.347  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.801  -2.779  -0.210  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.686  -2.710  -1.499  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.055   0.710  -2.264  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.572  -1.958  -0.558  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.358  -0.744   0.425  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.487  -3.065  -0.004  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.066  -1.757   3.997  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.769   0.723   1.649  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.430   2.856   2.505  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.577   4.699  -1.155  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   15   34
CONECT    3    4   13
CONECT    4    5    5   35
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   36
CONECT    8    9   10   10
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13
CONECT   13   14   14
CONECT   15   16   17   23
CONECT   16   39
CONECT   17   18   40   41
CONECT   18   19   22
CONECT   19   20   20   42
CONECT   20   21
CONECT   21   22   22   43
CONECT   23   24   24   29
CONECT   24   25   44
CONECT   25   26   26   45
CONECT   26   27   28
CONECT   28   29   29   46
CONECT   29   30
END

HMDB0248114
     RDKit          3D
Albaconazole
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.1297    0.4534   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -0.2706   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -0.2846   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.5222    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    0.5209    1.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.3178    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -0.3716    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.2425    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -1.3113    2.0433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -2.0956    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -2.0461   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -1.1754   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1303   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.9316   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    0.0748   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -0.1549   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -1.0540    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.4766    1.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -2.5208    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -2.7407    2.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.8662    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.1410    2.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.3917   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.5480    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    2.7585    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    3.8952    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    5.1105    1.2215 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    3.8041   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    2.5738   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    2.5983   -2.3533 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -0.2336   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.5550   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.3994   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.3415   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    1.2420    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.2846    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -2.7794   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -2.7100   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    0.7104   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -1.9582   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -0.7439    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -3.0648   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.7571    3.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7226    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    2.8560    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    4.6986   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 13  3  1  0
 22 18  1  0
 29 23  1  0
 12  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆ClF₂N₅O₂

Average Molecular Weight

431.83

Monoisotopic Molecular Weight

431.0960588

IUPAC Name

7-chloro-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydroquinazolin-4-one

Traditional Name

7-chloro-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one

CAS Registry Number

Not Available

SMILES

CC(N1C=NC2=C(C=CC(Cl)=C2)C1=O)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

InChI Identifier

InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3

InChI Key

UHIXWHUVLCAJQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Phenylpropane
Halobenzene
Fluorobenzene
Pyrimidone
Aryl chloride
Aryl fluoride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Pyrimidine
Azole
Heteroaromatic compound
Tertiary alcohol
1,2,4-triazole
Lactam
Azacycle
Alcohol
Organochloride
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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 (HMDB: HMDB0248114)

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	2.82	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	2.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.08 m³·mol⁻¹	ChemAxon
Polarizability	39.45 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]+	195.586	30932474
DeepCCS	[M-H]-	193.191	30932474
DeepCCS	[M-2H]-	226.177	30932474
DeepCCS	[M+Na]+	201.608	30932474
AllCCS	[M+H]+	196.9	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	199.2	32859911
AllCCS	[M+Na]+	199.9	32859911
AllCCS	[M-H]-	193.9	32859911
AllCCS	[M+Na-2H]-	193.6	32859911
AllCCS	[M+HCOO]-	193.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.227 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1909.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	179.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	602.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	677.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	72.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1035.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	551.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1691.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	367.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	239.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	126.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Albaconazole	CC(N1C=NC2=C(C=CC(Cl)=C2)C1=O)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	4114.2	Standard polar	33892256
Albaconazole	CC(N1C=NC2=C(C=CC(Cl)=C2)C1=O)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	3177.8	Standard non polar	33892256
Albaconazole	CC(N1C=NC2=C(C=CC(Cl)=C2)C1=O)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	3118.6	Semi standard non polar	33892256

Spectra

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

11668616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Albaconazole

METLIN ID

Not Available

PubChem Compound

18766909

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 Albaconazole (HMDB0248114)

MOL for HMDB0248114 (Albaconazole)

3D MOL for HMDB0248114 (Albaconazole)

3D SDF for HMDB0248114 (Albaconazole)

3D-SDF for HMDB0248114 (Albaconazole)

PDB for HMDB0248114 (Albaconazole)

3D PDB for HMDB0248114 (Albaconazole)

SMILES for HMDB0248114 (Albaconazole)

INCHI for HMDB0248114 (Albaconazole)

Structure for HMDB0248114 (Albaconazole)

3D Structure for HMDB0248114 (Albaconazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized