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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:39:08 UTC

Update Date

2021-09-26 23:18:04 UTC

HMDB ID

HMDB0260123

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-({3-chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on 2-({3-chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r,4s,5s,6r)-2-[(2r,3r,4r,5r)-3-chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 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


  Mrv1652309122101392D          

 26 27  0  0  0  0            999 V2000
    0.3989   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    0.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.0855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    1.3862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    2.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  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
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
  3 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

HMDB0260123
     RDKit          3D
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-di...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -3.0728    2.8709   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.7472   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.6626    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.3865   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.4620   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.0824   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.4604   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    1.7076   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    1.6481   -2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    3.0391   -0.3053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    2.0733   -1.7284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    0.9692    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.5947    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.1198    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    1.1420    3.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.4332   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -0.1333   -0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -0.5001   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.1456   -2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -2.1880   -1.0883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.7295   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.0232    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.7139   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -2.8685    0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -0.5426    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.7131    2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    3.6314   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    1.9819    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.4042   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.0744    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.6761   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.9359   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    1.4876    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -0.1409    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -0.7377    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.1382    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -1.3938    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.9767   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.6187   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.5803   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.3936    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -1.6546   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -3.6639    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -0.4174    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.4510    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  3  1  0
 18  7  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END


  Mrv1652309122101392D          

 26 27  0  0  0  0            999 V2000
    0.3989   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    0.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.0855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    1.3862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    2.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  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
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
  3 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260123

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2OC(CO)C(O)C(O)C2O)(C(O)(Cl)Cl)C(O)(Cl)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19Cl3O11/c13-10(22)8(21)4(2-17)25-11(10,12(14,15)23)26-9-7(20)6(19)5(18)3(1-16)24-9/h3-9,16-23H,1-2H2

> <INCHI_KEY>
XHZIQPQHKDIOKM-UHFFFAOYSA-N

> <FORMULA>
C12H19Cl3O11

> <MOLECULAR_WEIGHT>
445.62

> <EXACT_MASS>
443.9992945

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.92200187541947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3-chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-2.2632490863333334

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.798508798863862

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.349344020968449

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849277263625

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
84.01369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3-chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260123
     RDKit          3D
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-di...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -3.0728    2.8709   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.7472   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.6626    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.3865   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.4620   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.0824   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.4604   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    1.7076   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    1.6481   -2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    3.0391   -0.3053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    2.0733   -1.7284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    0.9692    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.5947    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.1198    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    1.1420    3.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.4332   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -0.1333   -0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -0.5001   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.1456   -2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -2.1880   -1.0883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.7295   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.0232    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.7139   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -2.8685    0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -0.5426    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.7131    2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    3.6314   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    1.9819    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.4042   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.0744    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.6761   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.9359   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    1.4876    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -0.1409    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -0.7377    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.1382    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -1.3938    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.9767   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.6187   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.5803   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.3936    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -1.6546   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -3.6639    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -0.4174    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.4510    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  3  1  0
 18  7  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       0.745  -0.821   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   0.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.190   1.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666   3.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.172   3.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.203   2.428   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.727   0.964   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.709   2.749   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.740   1.604   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.985   0.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.510  -0.766   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.970  -0.766   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.494   0.699   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.064  -2.012   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.691  -3.418   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.415  -2.012   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.028   1.833   0.000  0.00  0.00           O+0
HETATM   18 Cl   UNK     0       8.495   0.395   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       6.770   2.749   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.626   3.779   0.000  0.00  0.00           O+0
HETATM   21 Cl   UNK     0       7.800   3.893   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       8.302   2.588   0.000  0.00  0.00          Cl+0
HETATM   23  O   UNK     0       2.648   5.037   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.365   4.397   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.316   1.468   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.775  -1.966   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   13   19                                             
CONECT   10    9   11   17   18                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
CONECT   19    9   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    5                                                            
CONECT   24    4                                                            
CONECT   25    3                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0260123
HETATM    1  O1  UNL     1      -3.073   2.871  -0.529  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.726   1.747  -0.012  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.697   0.663   0.235  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.111   0.387  -0.996  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.985  -0.462  -0.841  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.046   0.082  -0.052  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.165   0.460  -0.475  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.167   1.708  -1.349  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.455   1.648  -2.487  1.00  0.00           O  
HETATM   10 CL1  UNL     1       0.576   3.039  -0.305  1.00  0.00          CL  
HETATM   11 CL2  UNL     1       2.865   2.073  -1.728  1.00  0.00          CL  
HETATM   12  O5  UNL     1       1.778   0.969   0.711  1.00  0.00           O  
HETATM   13  C6  UNL     1       3.061   0.595   0.765  1.00  0.00           C  
HETATM   14  C7  UNL     1       3.408   0.120   2.182  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.204   1.142   3.105  1.00  0.00           O  
HETATM   16  C8  UNL     1       3.377  -0.433  -0.242  1.00  0.00           C  
HETATM   17  O7  UNL     1       4.499  -0.133  -0.995  1.00  0.00           O  
HETATM   18  C9  UNL     1       2.109  -0.500  -1.068  1.00  0.00           C  
HETATM   19  O8  UNL     1       2.494  -0.146  -2.370  1.00  0.00           O  
HETATM   20 CL3  UNL     1       1.625  -2.188  -1.088  1.00  0.00          CL  
HETATM   21  C10 UNL     1      -1.509  -1.730  -0.225  1.00  0.00           C  
HETATM   22  O9  UNL     1      -0.928  -2.023   1.009  1.00  0.00           O  
HETATM   23  C11 UNL     1      -3.025  -1.714  -0.101  1.00  0.00           C  
HETATM   24  O10 UNL     1      -3.399  -2.868   0.542  1.00  0.00           O  
HETATM   25  C12 UNL     1      -3.427  -0.543   0.774  1.00  0.00           C  
HETATM   26  O11 UNL     1      -3.061  -0.713   2.086  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.713   3.631  -0.546  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.313   1.982   0.894  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.435   1.404  -0.801  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.967   1.074   0.962  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.698  -0.676  -1.888  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.579   0.936  -3.118  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.721   1.488   0.596  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.492  -0.141   2.228  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.799  -0.738   2.485  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.900   1.138   3.786  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.585  -1.394   0.307  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.869  -0.977  -1.373  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.291  -0.619  -2.672  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.280  -2.580  -0.896  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.181  -1.394   1.186  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.455  -1.655  -1.100  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.932  -3.664   0.174  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.516  -0.417   0.695  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.542  -1.451   2.537  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3   28   29
CONECT    3    4   25   30
CONECT    4    5
CONECT    5    6   21   31
CONECT    6    7
CONECT    7    8   12   18
CONECT    8    9   10   11
CONECT    9   32
CONECT   12   13
CONECT   13   14   16   33
CONECT   14   15   34   35
CONECT   15   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   20
CONECT   19   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   25   42
CONECT   24   43
CONECT   25   26   44
CONECT   26   45
END

HMDB0260123
     RDKit          3D
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-di...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -3.0728    2.8709   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.7472   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.6626    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.3865   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.4620   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.0824   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.4604   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    1.7076   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    1.6481   -2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    3.0391   -0.3053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    2.0733   -1.7284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    0.9692    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.5947    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.1198    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    1.1420    3.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.4332   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -0.1333   -0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -0.5001   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.1456   -2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -2.1880   -1.0883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.7295   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.0232    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.7139   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -2.8685    0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -0.5426    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.7131    2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    3.6314   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    1.9819    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.4042   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.0744    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.6761   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.9359   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    1.4876    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -0.1409    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -0.7377    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.1382    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -1.3938    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.9767   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.6187   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.5803   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.3936    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -1.6546   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -3.6639    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -0.4174    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.4510    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  3  1  0
 18  7  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₉Cl₃O₁₁

Average Molecular Weight

445.62

Monoisotopic Molecular Weight

443.9992945

IUPAC Name

2-({3-chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({3-chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2OC(CO)C(O)C(O)C2O)(C(O)(Cl)Cl)C(O)(Cl)C1O

InChI Identifier

InChI=1S/C12H19Cl3O11/c13-10(22)8(21)4(2-17)25-11(10,12(14,15)23)26-9-7(20)6(19)5(18)3(1-16)24-9/h3-9,16-23H,1-2H2

InChI Key

XHZIQPQHKDIOKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Disaccharide
O-glycosyl compound
Ketal
Oxane
Oxolane
Secondary alcohol
Chlorohydrin
Halohydrin
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organohalogen compound
Organochloride
Primary alcohol
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-2.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.01 m³·mol⁻¹	ChemAxon
Polarizability	36.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	187.557	32859911
AllCCS	[M+H-H2O]+	185.418	32859911
AllCCS	[M+Na]+	190.074	32859911
AllCCS	[M+NH4]+	189.516	32859911
AllCCS	[M-H]-	185.757	32859911
AllCCS	[M+Na-2H]-	186.161	32859911
AllCCS	[M+HCOO]-	186.739	32859911
DeepCCS	[M+H]+	183.805	30932474
DeepCCS	[M-H]-	181.447	30932474
DeepCCS	[M-2H]-	215.736	30932474
DeepCCS	[M+Na]+	191.696	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2OC(CO)C(O)C(O)C2O)(C(O)(Cl)Cl)C(O)(Cl)C1O	3739.9	Standard polar	33892256
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2OC(CO)C(O)C(O)C2O)(C(O)(Cl)Cl)C(O)(Cl)C1O	3542.9	Standard non polar	33892256
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2OC(CO)C(O)C(O)C2O)(C(O)(Cl)Cl)C(O)(Cl)C1O	3045.2	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 - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfv-9200100000-51fb564b3855c8552e61	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

Not Available

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 (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (HMDB0260123)

MOL for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for HMDB0260123 ((2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-3-Chloro-2-[dichloro(hydroxy)methyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra