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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:11:09 UTC

Update Date

2021-09-26 23:02:46 UTC

HMDB ID

HMDB0251007

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deoxyloganin

Description

methyl 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. methyl 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Deoxyloganin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deoxyloganin 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


  Mrv1533004151517592D          

 26 28  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0251007
     RDKit          3D
Deoxyloganin
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.4456    2.5187    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    1.6578    1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    1.6613    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    2.4674   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.7994   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.8797   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1037   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5110   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.4710   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.2060   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    0.1194    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.3261    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.6944    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -1.7151    2.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.7696    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    1.8219    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    1.2168   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.3139   -2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    1.3554   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.5860   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.1334    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -2.3000   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -2.6298   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -1.9491    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.1170    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -0.1552    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113    1.8505    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    3.1515    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    3.0737    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.5738   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.2685   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.7184   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -1.1992    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -1.0832    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.1487    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -2.6004    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    0.3269   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    2.6868    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    2.2052   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    0.7891   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.3314   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    2.5374    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.5059    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -3.2429    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.8860   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -2.9024   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -3.5724   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.2614   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -2.8170    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.7823    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.6384    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.3867    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 19 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END


  Mrv1533004151517592D          

 26 28  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251007

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3

> <INCHI_KEY>
KMHXLGLJTQHEIM-UHFFFAOYSA-N

> <FORMULA>
C17H26O9

> <MOLECULAR_WEIGHT>
374.386

> <EXACT_MASS>
374.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89548007356164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5283806673333338

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19872499667234

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207031723377778

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601512

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
85.88189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251007
     RDKit          3D
Deoxyloganin
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.4456    2.5187    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    1.6578    1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    1.6613    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    2.4674   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.7994   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.8797   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1037   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5110   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.4710   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.2060   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    0.1194    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.3261    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.6944    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -1.7151    2.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.7696    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    1.8219    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    1.2168   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.3139   -2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    1.3554   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.5860   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.1334    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -2.3000   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -2.6298   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -1.9491    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.1170    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -0.1552    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113    1.8505    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    3.1515    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    3.0737    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.5738   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.2685   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.7184   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -1.1992    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -1.0832    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.1487    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -2.6004    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    0.3269   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    2.6868    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    2.2052   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    0.7891   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.3314   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    2.5374    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.5059    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -3.2429    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.8860   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -2.9024   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -3.5724   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.2614   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -2.8170    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.7823    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.6384    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.3867    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 19 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.788  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    5   21                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0251007
HETATM    1  C1  UNL     1      -5.446   2.519   1.778  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.358   1.658   1.454  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.783   1.661   0.190  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.286   2.467  -0.636  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.672   0.799  -0.181  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.195   0.880  -1.411  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.139   0.104  -1.865  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.297  -0.511  -0.905  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.492   0.471  -0.286  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.848   0.206  -0.442  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.430   0.119   0.832  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.759  -0.326   0.686  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.272  -0.694   2.043  1.00  0.00           C  
HETATM   14  O6  UNL     1       3.448  -1.715   2.546  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.608   0.770   0.090  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.682   1.822   1.015  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.995   1.217  -1.202  1.00  0.00           C  
HETATM   18  O8  UNL     1       4.354   0.314  -2.224  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.506   1.355  -1.157  1.00  0.00           C  
HETATM   20  O9  UNL     1       2.137   2.586  -0.630  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.144  -1.133   0.140  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.961  -2.300  -0.315  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.803  -2.630  -1.767  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.386  -1.949   0.055  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.149  -1.117   1.323  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.086  -0.155   0.810  1.00  0.00           C  
HETATM   27  H1  UNL     1      -6.311   1.851   2.061  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.247   3.151   2.648  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.805   3.074   0.884  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.633   1.574  -2.107  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.328  -1.269  -1.373  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.028  -0.718  -1.018  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.796  -1.199   0.019  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.309  -1.083   1.997  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.194   0.149   2.755  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.772  -2.600   2.214  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.614   0.327  -0.104  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.879   2.687   0.575  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.417   2.205  -1.512  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.614   0.789  -3.055  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.126   1.331  -2.214  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.751   2.537   0.267  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.467  -1.506   0.952  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.725  -3.243   0.256  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.213  -1.886  -2.456  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.752  -2.902  -1.942  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.392  -3.572  -1.944  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.785  -1.261  -0.733  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.017  -2.817   0.242  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.660  -1.782   2.054  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.052  -0.638   1.686  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.598   0.387   1.653  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   26
CONECT    6    7   30
CONECT    7    8
CONECT    8    9   21   31
CONECT    9   10
CONECT   10   11   19   32
CONECT   11   12
CONECT   12   13   15   33
CONECT   13   14   34   35
CONECT   14   36
CONECT   15   16   17   37
CONECT   16   38
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   41
CONECT   20   42
CONECT   21   22   26   43
CONECT   22   23   24   44
CONECT   23   45   46   47
CONECT   24   25   48   49
CONECT   25   26   50   51
CONECT   26   52
END

HMDB0251007
     RDKit          3D
Deoxyloganin
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.4456    2.5187    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    1.6578    1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    1.6613    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    2.4674   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.7994   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.8797   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1037   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5110   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.4710   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.2060   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    0.1194    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.3261    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.6944    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -1.7151    2.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.7696    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    1.8219    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    1.2168   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.3139   -2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    1.3554   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.5860   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.1334    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -2.3000   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -2.6298   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -1.9491    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.1170    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -0.1552    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113    1.8505    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    3.1515    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    3.0737    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.5738   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.2685   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.7184   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -1.1992    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -1.0832    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.1487    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -2.6004    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    0.3269   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    2.6868    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    2.2052   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    0.7891   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.3314   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    2.5374    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.5059    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -3.2429    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.8860   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -2.9024   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -3.5724   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.2614   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -2.8170    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.7823    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.6384    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.3867    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
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 26  5  1  0
 19 10  1  0
 26 21  1  0
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  1 29  1  0
  6 30  1  0
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 12 33  1  0
 13 34  1  0
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 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
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 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
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 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₆O₉

Average Molecular Weight

374.386

Monoisotopic Molecular Weight

374.157682417

IUPAC Name

methyl 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

methyl 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CCC12

InChI Identifier

InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3

InChI Key

KMHXLGLJTQHEIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a small molecule (7-DEOXYLOGANIN )

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	-0.64	ALOGPS
logP	-0.53	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.88 m³·mol⁻¹	ChemAxon
Polarizability	37.9 Å³	ChemAxon
Number of Rings	3	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-2H]-	218.371	30932474
DeepCCS	[M+Na]+	193.598	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.2	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxyloganin	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CCC12	3687.9	Standard polar	33892256
Deoxyloganin	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CCC12	2890.0	Standard non polar	33892256
Deoxyloganin	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CCC12	2945.4	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 - Deoxyloganin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9436000000-c5dbafb2f2d30779685d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyloganin GC-MS (TBDMS_2_4) - 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 - Deoxyloganin 10V, Positive-QTOF	splash10-01tj-0925000000-36104fb1836510435b3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyloganin 20V, Positive-QTOF	splash10-01ot-0910000000-7c09f4042ddb5f4ac7b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyloganin 40V, Positive-QTOF	splash10-0002-9822000000-f3f035873fe666c11947	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyloganin 10V, Negative-QTOF	splash10-00di-0709000000-47e2e828aaed10713150	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyloganin 20V, Negative-QTOF	splash10-00di-3829000000-a6863727f3cf2ec1605a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyloganin 40V, Negative-QTOF	splash10-052f-9322000000-8f34d7c7205601a3d12a	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5253702

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 Deoxyloganin (HMDB0251007)

MOL for HMDB0251007 (Deoxyloganin)

3D MOL for HMDB0251007 (Deoxyloganin)

3D SDF for HMDB0251007 (Deoxyloganin)

3D-SDF for HMDB0251007 (Deoxyloganin)

PDB for HMDB0251007 (Deoxyloganin)

3D PDB for HMDB0251007 (Deoxyloganin)

SMILES for HMDB0251007 (Deoxyloganin)

INCHI for HMDB0251007 (Deoxyloganin)

Structure for HMDB0251007 (Deoxyloganin)

3D Structure for HMDB0251007 (Deoxyloganin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra