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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:24:59 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248951

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benfotiamine

Description

Benfotiamine belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review a significant number of articles have been published on Benfotiamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benfotiamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benfotiamine 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

  Mrv1572004221604452D          

 31 32  0  0  0  0            999 V2000
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  4  0  0  0
 14  2  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  2  0  0  0  0
 25 19  2  0  0  0  0
 29  9  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
M  END

HMDB0248951
     RDKit          3D
benfotiamine
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.7123   -0.0822   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.3397   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.8093   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.1252   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    2.5350   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    2.9513   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    4.4920   -0.5970 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5517    5.5414   -1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    4.6330   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    4.6559    0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    0.9782    1.5277 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.4858    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.1953    1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.8420    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -1.7618    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -3.0124    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -3.4401   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -2.5422    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -1.2644    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    0.4651    0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.8388    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.6237    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.3888    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.8198    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.8647   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -2.5497   -1.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.2682   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -3.0982   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -1.3000    0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.5498    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    0.3953    1.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.2250   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.9009   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.8874   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    1.2142   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.4595   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    2.7230    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    3.2660   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    3.8483    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861    4.5639    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.4234    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -3.6744    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -4.4319   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910   -2.8644   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -0.5705    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    1.9601    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.1117    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -1.4194    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.1366   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818   -3.9460   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -2.5295   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -3.6271   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202   -1.0217    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    0.6792    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 19 14  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END

  Mrv1572004221604452D          

 31 32  0  0  0  0            999 V2000
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  4  0  0  0
 14  2  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  2  0  0  0  0
 25 19  2  0  0  0  0
 29  9  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248951

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N(CC1=CN=C(C)NC1=N)C=O)=C(CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)

> <INCHI_KEY>
BTNNPSLJPBRMLZ-UHFFFAOYSA-N

> <FORMULA>
C19H23N4O6PS

> <MOLECULAR_WEIGHT>
466.45

> <EXACT_MASS>
466.107592649

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.12917970391715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3-(benzoylsulfanyl)-4-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.5792801977243431

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.701777774041556

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6589694459537223

> <JCHEM_PKA_STRONGEST_BASIC>
2.913603530194382

> <JCHEM_POLAR_SURFACE_AREA>
152.38

> <JCHEM_REFRACTIVITY>
130.31639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(benzoylsulfanyl)-4-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248951
     RDKit          3D
benfotiamine
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.7123   -0.0822   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.3397   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.8093   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.1252   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    2.5350   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    2.9513   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    4.4920   -0.5970 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5517    5.5414   -1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    4.6330   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    4.6559    0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    0.9782    1.5277 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.4858    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.1953    1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.8420    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -1.7618    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -3.0124    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -3.4401   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -2.5422    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -1.2644    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    0.4651    0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.8388    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.6237    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.3888    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.8198    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.8647   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -2.5497   -1.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.2682   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -3.0982   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -1.3000    0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.5498    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    0.3953    1.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.2250   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.9009   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.8874   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    1.2142   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.4595   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    2.7230    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    3.2660   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    3.8483    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861    4.5639    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.4234    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -3.6744    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -4.4319   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910   -2.8644   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -0.5705    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    1.9601    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.1117    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -1.4194    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.1366   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818   -3.9460   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -2.5295   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -3.6271   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202   -1.0217    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    0.6792    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 19 14  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0     -14.670   3.850   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0     -14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0     -16.004   1.540   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0     -10.669   1.540   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -14.107  -1.746   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.567  -4.414   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0     -13.337  -3.080   0.000  0.00  0.00           P+0
HETATM   31  S   UNK     0      -8.002  -0.000   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8    9   17                                                       
CONECT    9    8   29                                                       
CONECT   10   16   21                                                       
CONECT   11   16   23                                                       
CONECT   12   23   24                                                       
CONECT   13    1   17   23                                                  
CONECT   14    2   21   22                                                  
CONECT   15    6    7   19                                                  
CONECT   16   10   11   18                                                  
CONECT   17    8   13   31                                                  
CONECT   18   16   20   22                                                  
CONECT   19   15   25   31                                                  
CONECT   20   18                                                            
CONECT   21   10   14                                                       
CONECT   22   14   18                                                       
CONECT   23   11   12   13                                                  
CONECT   24   12                                                            
CONECT   25   19                                                            
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   30                                                            
CONECT   29    9   30                                                       
CONECT   30   26   27   28   29                                             
CONECT   31   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0248951
HETATM    1  C1  UNL     1       0.712  -0.082  -1.852  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.292   0.340  -0.454  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.849   0.809  -0.301  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.031   1.125  -1.127  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.449   2.535  -0.714  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.608   2.951  -1.302  1.00  0.00           O  
HETATM    7  P1  UNL     1      -3.977   4.492  -0.597  1.00  0.00           P  
HETATM    8  O2  UNL     1      -3.552   5.541  -1.564  1.00  0.00           O  
HETATM    9  O3  UNL     1      -5.579   4.633  -0.178  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.967   4.656   0.789  1.00  0.00           O  
HETATM   11  S1  UNL     1      -1.339   0.978   1.528  1.00  0.00           S  
HETATM   12  C6  UNL     1      -3.085   0.486   1.516  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.020   1.195   1.919  1.00  0.00           O  
HETATM   14  C7  UNL     1      -3.396  -0.842   0.983  1.00  0.00           C  
HETATM   15  C8  UNL     1      -2.358  -1.762   0.784  1.00  0.00           C  
HETATM   16  C9  UNL     1      -2.585  -3.012   0.285  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.842  -3.440  -0.054  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.880  -2.542   0.136  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.656  -1.264   0.647  1.00  0.00           C  
HETATM   20  N1  UNL     1       1.340   0.465   0.494  1.00  0.00           N  
HETATM   21  C13 UNL     1       1.349   1.839   1.118  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.527   2.624   0.674  1.00  0.00           O  
HETATM   23  C14 UNL     1       2.292  -0.389   0.949  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.526  -0.820   0.331  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.475  -1.865  -0.619  1.00  0.00           C  
HETATM   26  N2  UNL     1       4.539  -2.550  -1.026  1.00  0.00           N  
HETATM   27  C17 UNL     1       5.766  -2.268  -0.531  1.00  0.00           C  
HETATM   28  C18 UNL     1       6.930  -3.098  -0.989  1.00  0.00           C  
HETATM   29  N3  UNL     1       5.852  -1.300   0.348  1.00  0.00           N  
HETATM   30  C19 UNL     1       4.811  -0.550   0.820  1.00  0.00           C  
HETATM   31  N4  UNL     1       4.935   0.395   1.657  1.00  0.00           N  
HETATM   32  H1  UNL     1       1.799  -0.225  -1.959  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.154  -0.901  -2.244  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.520   0.887  -2.439  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.753   1.214  -2.210  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.881   0.460  -1.051  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.455   2.723   0.362  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.647   3.266  -1.100  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.944   3.848   0.248  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.586   4.564   1.576  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.358  -1.423   1.055  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.718  -3.674   0.167  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.035  -4.432  -0.441  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.891  -2.864  -0.131  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.494  -0.571   0.764  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.087   1.960   1.875  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.520  -0.112   2.077  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.763  -1.419   1.211  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.476  -2.137  -1.008  1.00  0.00           H  
HETATM   50  H19 UNL     1       7.082  -3.946  -0.243  1.00  0.00           H  
HETATM   51  H20 UNL     1       7.843  -2.529  -1.082  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.668  -3.627  -1.931  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.820  -1.022   0.763  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.857   0.679   2.080  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   20
CONECT    3    4   11
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7
CONECT    7    8    8    9   10
CONECT    9   39
CONECT   10   40
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   45
CONECT   20   21   23
CONECT   21   22   22   46
CONECT   23   24   47   48
CONECT   24   25   25   30
CONECT   25   26   49
CONECT   26   27   27
CONECT   27   28   29
CONECT   28   50   51   52
CONECT   29   30   53
CONECT   30   31   31
CONECT   31   54
END

HMDB0248951
     RDKit          3D
benfotiamine
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.7123   -0.0822   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.3397   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.8093   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.1252   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    2.5350   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    2.9513   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    4.4920   -0.5970 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5517    5.5414   -1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    4.6330   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    4.6559    0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    0.9782    1.5277 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.4858    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.1953    1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.8420    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -1.7618    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -3.0124    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -3.4401   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -2.5422    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -1.2644    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    0.4651    0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.8388    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.6237    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.3888    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.8198    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.8647   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -2.5497   -1.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.2682   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -3.0982   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -1.3000    0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.5498    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    0.3953    1.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.2250   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.9009   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.8874   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    1.2142   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.4595   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    2.7230    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    3.2660   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    3.8483    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861    4.5639    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.4234    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -3.6744    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -4.4319   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910   -2.8644   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -0.5705    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    1.9601    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.1117    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -1.4194    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.1366   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818   -3.9460   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -2.5295   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -3.6271   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202   -1.0217    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    0.6792    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 19 14  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benfotiamina	ChEBI
Benfotiaminum	ChEBI
Benphothiamine	ChEBI
Benzoylthiamine monophosphate	ChEBI
Benzoylthiamine O-monophosphate	ChEBI
N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate	ChEBI
S-Benzoylthiamine monophosphate	ChEBI
S-Benzoylthiamine O-monophosphate	ChEBI
Benzoylthiamine monophosphoric acid	Generator
Benzoylthiamine O-monophosphoric acid	Generator
N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoic acid O-phosphoric acid	Generator
S-Benzoylthiamine monophosphoric acid	Generator
S-Benzoylthiamine O-monophosphoric acid	Generator
BTMP-Benfo	MeSH
Neurostop	MeSH
Benfothiamine	MeSH
Milgamma	MeSH

Chemical Formula

C₁₉H₂₃N₄O₆PS

Average Molecular Weight

466.45

Monoisotopic Molecular Weight

466.107592649

IUPAC Name

{[3-(benzoylsulfanyl)-4-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl]oxy}phosphonic acid

Traditional Name

[3-(benzoylsulfanyl)-4-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(N(CC1=CN=C(C)NC1=N)C=O)=C(CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)

InChI Key

BTNNPSLJPBRMLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Benzoic acid or derivatives
Thiobenzoic acid or derivatives
Benzoyl
Aminopyrimidine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiocarboxylic acid ester
Amino acid or derivatives
Carbothioic s-ester
Carboxamide group
Sulfenyl compound
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thioester (CHEBI:41039 )
aminopyrimidine (CHEBI:41039 )
formamides (CHEBI:41039 )
organic phosphate (CHEBI:41039 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.95	ALOGPS
logP	-0.58	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.66	ChemAxon
pKa (Strongest Basic)	2.91	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	130.32 m³·mol⁻¹	ChemAxon
Polarizability	45.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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+H]+	197.624	30932474
DeepCCS	[M-H]-	195.266	30932474
DeepCCS	[M-2H]-	228.884	30932474
DeepCCS	[M+Na]+	204.177	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	206.9	32859911
AllCCS	[M+Na]+	207.4	32859911
AllCCS	[M-H]-	196.8	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	198.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
benfotiamine	CC(N(CC1=CN=C(C)NC1=N)C=O)=C(CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1	5464.8	Standard polar	33892256
benfotiamine	CC(N(CC1=CN=C(C)NC1=N)C=O)=C(CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1	3341.6	Standard non polar	33892256
benfotiamine	CC(N(CC1=CN=C(C)NC1=N)C=O)=C(CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1	4049.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
benfotiamine,1TMS,isomer #1	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	3930.9	Semi standard non polar	33892256
benfotiamine,1TMS,isomer #1	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	3354.5	Standard non polar	33892256
benfotiamine,1TMS,isomer #1	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	5552.6	Standard polar	33892256
benfotiamine,1TMS,isomer #2	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	3948.5	Semi standard non polar	33892256
benfotiamine,1TMS,isomer #2	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	3488.8	Standard non polar	33892256
benfotiamine,1TMS,isomer #2	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	6244.1	Standard polar	33892256
benfotiamine,1TMS,isomer #3	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	3819.1	Semi standard non polar	33892256
benfotiamine,1TMS,isomer #3	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	3517.1	Standard non polar	33892256
benfotiamine,1TMS,isomer #3	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	6050.0	Standard polar	33892256
benfotiamine,2TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	3897.9	Semi standard non polar	33892256
benfotiamine,2TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	3307.8	Standard non polar	33892256
benfotiamine,2TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	4910.1	Standard polar	33892256
benfotiamine,2TMS,isomer #2	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	3930.4	Semi standard non polar	33892256
benfotiamine,2TMS,isomer #2	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	3473.8	Standard non polar	33892256
benfotiamine,2TMS,isomer #2	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	5295.5	Standard polar	33892256
benfotiamine,2TMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	3775.1	Semi standard non polar	33892256
benfotiamine,2TMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	3485.9	Standard non polar	33892256
benfotiamine,2TMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	5206.6	Standard polar	33892256
benfotiamine,2TMS,isomer #4	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3877.1	Semi standard non polar	33892256
benfotiamine,2TMS,isomer #4	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3604.7	Standard non polar	33892256
benfotiamine,2TMS,isomer #4	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	5634.9	Standard polar	33892256
benfotiamine,3TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	3928.4	Semi standard non polar	33892256
benfotiamine,3TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	3392.9	Standard non polar	33892256
benfotiamine,3TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N	4708.4	Standard polar	33892256
benfotiamine,3TMS,isomer #2	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	3787.2	Semi standard non polar	33892256
benfotiamine,3TMS,isomer #2	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	3455.8	Standard non polar	33892256
benfotiamine,3TMS,isomer #2	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C	4644.9	Standard polar	33892256
benfotiamine,3TMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3858.6	Semi standard non polar	33892256
benfotiamine,3TMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3528.4	Standard non polar	33892256
benfotiamine,3TMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	4908.5	Standard polar	33892256
benfotiamine,4TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3878.0	Semi standard non polar	33892256
benfotiamine,4TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	3482.5	Standard non polar	33892256
benfotiamine,4TMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C)C1=N[Si](C)(C)C	4413.4	Standard polar	33892256
benfotiamine,1TBDMS,isomer #1	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	4150.1	Semi standard non polar	33892256
benfotiamine,1TBDMS,isomer #1	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	3543.4	Standard non polar	33892256
benfotiamine,1TBDMS,isomer #1	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	5623.9	Standard polar	33892256
benfotiamine,1TBDMS,isomer #2	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	4078.6	Semi standard non polar	33892256
benfotiamine,1TBDMS,isomer #2	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	3649.1	Standard non polar	33892256
benfotiamine,1TBDMS,isomer #2	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	6027.4	Standard polar	33892256
benfotiamine,1TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	4044.8	Semi standard non polar	33892256
benfotiamine,1TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	3691.7	Standard non polar	33892256
benfotiamine,1TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	5947.6	Standard polar	33892256
benfotiamine,2TBDMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	4260.7	Semi standard non polar	33892256
benfotiamine,2TBDMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	3647.0	Standard non polar	33892256
benfotiamine,2TBDMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N	5072.2	Standard polar	33892256
benfotiamine,2TBDMS,isomer #2	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	4262.9	Semi standard non polar	33892256
benfotiamine,2TBDMS,isomer #2	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	3776.1	Standard non polar	33892256
benfotiamine,2TBDMS,isomer #2	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	5249.5	Standard polar	33892256
benfotiamine,2TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	4159.7	Semi standard non polar	33892256
benfotiamine,2TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	3818.7	Standard non polar	33892256
benfotiamine,2TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	5245.6	Standard polar	33892256
benfotiamine,2TBDMS,isomer #4	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	4266.4	Semi standard non polar	33892256
benfotiamine,2TBDMS,isomer #4	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	3947.2	Standard non polar	33892256
benfotiamine,2TBDMS,isomer #4	CC(=C(CCOP(=O)(O)O)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	5491.6	Standard polar	33892256
benfotiamine,3TBDMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	4458.0	Semi standard non polar	33892256
benfotiamine,3TBDMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	3818.2	Standard non polar	33892256
benfotiamine,3TBDMS,isomer #1	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N	4809.3	Standard polar	33892256
benfotiamine,3TBDMS,isomer #2	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	4308.1	Semi standard non polar	33892256
benfotiamine,3TBDMS,isomer #2	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	3886.4	Standard non polar	33892256
benfotiamine,3TBDMS,isomer #2	CC(=C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)[NH]C1=N[Si](C)(C)C(C)(C)C	4830.4	Standard polar	33892256
benfotiamine,3TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	4427.4	Semi standard non polar	33892256
benfotiamine,3TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	4003.0	Standard non polar	33892256
benfotiamine,3TBDMS,isomer #3	CC(=C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)SC(=O)C1=CC=CC=C1)N(C=O)CC1=CN=C(C)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	4959.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benfotiamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-5902000000-eef1fb578efea4856082	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benfotiamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 10V, Positive-QTOF	splash10-01b9-0819600000-f83de1cf3a67b419c198	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 20V, Positive-QTOF	splash10-00xr-1926000000-669575172de9ec3034f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 40V, Positive-QTOF	splash10-00di-2910000000-6297bd0e72aa5c82736e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 10V, Negative-QTOF	splash10-03fr-7209300000-53c9b7a14421df34d35b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 20V, Negative-QTOF	splash10-004i-9011000000-baa459c55802adb04433	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 40V, Negative-QTOF	splash10-004i-9000000000-98917e5bfc9b005b0cfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 10V, Positive-QTOF	splash10-014i-0100900000-9469dc9c77e37a9af145	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 20V, Positive-QTOF	splash10-00xr-2925500000-d4a96d31948bf5f7d202	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 40V, Positive-QTOF	splash10-00e9-4922000000-e8ea330c6095a3ce5c65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 10V, Negative-QTOF	splash10-004j-9010100000-c7f77ffa9289fae934c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 20V, Negative-QTOF	splash10-004i-9000000000-15030017c51fd2fb76a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfotiamine 40V, Negative-QTOF	splash10-004i-9000000000-2c0e23e32e082d7e1719	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

DB11748

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benfotiamine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

41039

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1117991

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 Benfotiamine (HMDB0248951)

MOL for HMDB0248951 (Benfotiamine)

3D MOL for HMDB0248951 (Benfotiamine)

3D SDF for HMDB0248951 (Benfotiamine)

3D-SDF for HMDB0248951 (Benfotiamine)

PDB for HMDB0248951 (Benfotiamine)

3D PDB for HMDB0248951 (Benfotiamine)

SMILES for HMDB0248951 (Benfotiamine)

INCHI for HMDB0248951 (Benfotiamine)

Structure for HMDB0248951 (Benfotiamine)

3D Structure for HMDB0248951 (Benfotiamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra