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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:00:31 UTC

Update Date

2021-09-26 23:08:44 UTC

HMDB ID

HMDB0254627

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methylcellulose

Description

Methylcellulose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review a significant number of articles have been published on Methylcellulose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylcellulose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylcellulose 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


  Mrv1652309112116002D          

 45 47  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 11 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 26 27  1  0  0  0  0
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 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0254627
     RDKit          3D
Methylcellulose
 99101  0  0  0  0  0  0  0  0999 V2000
   -5.5589   -1.5794    5.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -0.8555    3.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2074   -0.6346    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.6492    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    1.2085    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    0.3127    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.6753    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -0.1875    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.6233    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 99  1  0
M  END


  Mrv1652309112116002D          

 45 47  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254627

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1OC(OC2C(COC)OC(OC3C(COC)OC(OC)C(OC)C3OC)C(OC)C2OC)C(OC)C(OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3

> <INCHI_KEY>
LNAZSHAWQACDHT-UHFFFAOYSA-N

> <FORMULA>
C29H54O16

> <MOLECULAR_WEIGHT>
658.735

> <EXACT_MASS>
658.341185659

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86414985207303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dimethoxy-2-(methoxymethyl)-6-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trimethoxy-6-(methoxymethyl)oxane

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.6001810309999975

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2438624339193063

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
153.01319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dimethoxy-2-(methoxymethyl)-6-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trimethoxy-6-(methoxymethyl)oxane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254627
     RDKit          3D
Methylcellulose
 99101  0  0  0  0  0  0  0  0999 V2000
   -5.5589   -1.5794    5.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -0.8555    3.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.4503    3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -0.6346    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.6492    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    1.2085    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    0.3127    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.6753    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -0.1875    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.6233    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    1.1661    2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.9258    3.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -0.7664    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.1304   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391   -0.6589   -1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -0.6781   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.5404   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    0.8324   -2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.7090   -1.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    2.9344   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -1.0748   -1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -1.1172   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754    0.1063    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    0.3970    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -2.0071    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -3.1911    0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -3.4444    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.1060   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -2.5254    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -3.6238   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    1.0957   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.4207   -1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    3.2512   -2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785    0.6759   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    1.5639   -2.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.9172   -3.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    1.3854   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    1.9835   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    3.2134   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    0.0617   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3748    0.3303   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531   -0.2868   -2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   -0.6416    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958   -1.9205    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064   -2.0528    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -1.7009    5.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319   -1.1027    5.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -2.6163    4.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830   -2.4647    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -1.6260    3.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -1.1370    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    2.1530    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.7063    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -1.0160    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -0.0855    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    1.4791    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    2.7402    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.4093    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.2630    4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    0.5927    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.0185   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.1837   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952    0.7587   -3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    1.2644   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    3.2885   -2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    3.6917   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    2.7793   -3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   -1.5371   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    0.4351   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720   -0.3498    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348    1.4027    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -1.5446    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138   -3.5086    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -4.4300    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.7000    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -2.7394   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -3.8803    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -3.4622   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -4.5397   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.0302   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    4.2959   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    2.9065   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    3.1279   -2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.3416   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    0.1746   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    0.3556   -3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.5938   -4.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    2.0221    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    3.0912   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    3.8838   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    3.6013   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.5486   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.1748   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557   -0.1683   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -1.3414   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -0.0566    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5204   -3.0922    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8860   -1.3172    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995   -1.9394    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 43 44  1  0
 44 45  1  0
 43  4  1  0
 34  8  1  0
 28 16  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20                                                       
CONECT   20   19                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30                                                            
CONECT   32   25   33                                                       
CONECT   33   32                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   12   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    7   41                                                       
CONECT   41   40                                                            
CONECT   42    6   43                                                       
CONECT   43   42                                                            
CONECT   44    5   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0254627
HETATM    1  C1  UNL     1      -5.559  -1.579   5.009  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.335  -0.855   3.839  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.405  -1.450   3.018  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.207  -0.635   1.785  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.752   0.649   2.041  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.284   1.209   0.811  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.461   0.313   0.193  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.151   0.675   0.010  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.193  -0.188   0.815  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.450   0.623   1.910  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.601   1.166   2.677  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.007   1.926   3.702  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.774  -0.766   0.019  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.631   0.130  -0.613  1.00  0.00           C  
HETATM   15  O6  UNL     1       2.439  -0.659  -1.453  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.765  -0.678  -1.087  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.748  -0.540  -2.204  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.961   0.832  -2.730  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.576   1.709  -1.867  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.700   2.934  -2.560  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.995  -1.075  -1.889  1.00  0.00           O  
HETATM   22  C14 UNL     1       6.274  -1.117  -0.545  1.00  0.00           C  
HETATM   23  O9  UNL     1       6.275   0.106   0.082  1.00  0.00           O  
HETATM   24  C15 UNL     1       7.533   0.397   0.598  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.300  -2.007   0.239  1.00  0.00           C  
HETATM   26  O10 UNL     1       5.950  -3.191   0.502  1.00  0.00           O  
HETATM   27  C17 UNL     1       6.133  -3.444   1.852  1.00  0.00           C  
HETATM   28  C18 UNL     1       4.026  -2.106  -0.524  1.00  0.00           C  
HETATM   29  O11 UNL     1       2.958  -2.525   0.227  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.278  -3.624  -0.335  1.00  0.00           C  
HETATM   31  C20 UNL     1       0.799   1.096  -1.396  1.00  0.00           C  
HETATM   32  O12 UNL     1       0.921   2.421  -1.022  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.371   3.251  -2.027  1.00  0.00           C  
HETATM   34  C22 UNL     1      -0.678   0.676  -1.419  1.00  0.00           C  
HETATM   35  O13 UNL     1      -1.330   1.564  -2.229  1.00  0.00           O  
HETATM   36  C23 UNL     1      -1.905   0.917  -3.313  1.00  0.00           C  
HETATM   37  C24 UNL     1      -4.527   1.385  -0.029  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.193   1.984  -1.237  1.00  0.00           O  
HETATM   39  C25 UNL     1      -4.785   3.213  -1.427  1.00  0.00           C  
HETATM   40  C26 UNL     1      -5.188   0.062  -0.341  1.00  0.00           C  
HETATM   41  O15 UNL     1      -6.375   0.330  -1.049  1.00  0.00           O  
HETATM   42  C27 UNL     1      -6.253  -0.287  -2.314  1.00  0.00           C  
HETATM   43  C28 UNL     1      -5.464  -0.642   0.952  1.00  0.00           C  
HETATM   44  O16 UNL     1      -5.896  -1.921   0.654  1.00  0.00           O  
HETATM   45  C29 UNL     1      -7.206  -2.053   1.109  1.00  0.00           C  
HETATM   46  H1  UNL     1      -4.651  -1.701   5.628  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.332  -1.103   5.641  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.907  -2.616   4.787  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.783  -2.465   2.772  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.452  -1.626   3.578  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.417  -1.137   1.153  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.835   2.153   1.103  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.033   1.706   0.401  1.00  0.00           H  
HETATM   54  H9  UNL     1      -0.726  -1.016   1.330  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.051  -0.085   2.523  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.024   1.479   1.551  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.616   2.740   3.270  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.784   2.409   4.321  1.00  0.00           H  
HETATM   59  H14 UNL     1       0.660   1.263   4.271  1.00  0.00           H  
HETATM   60  H15 UNL     1       2.238   0.593   0.194  1.00  0.00           H  
HETATM   61  H16 UNL     1       3.961  -0.018  -0.214  1.00  0.00           H  
HETATM   62  H17 UNL     1       4.369  -1.184  -3.049  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.495   0.759  -3.715  1.00  0.00           H  
HETATM   64  H19 UNL     1       3.967   1.264  -3.002  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.689   3.288  -2.842  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.215   3.692  -1.935  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.337   2.779  -3.479  1.00  0.00           H  
HETATM   68  H23 UNL     1       7.313  -1.537  -0.464  1.00  0.00           H  
HETATM   69  H24 UNL     1       8.326   0.435  -0.169  1.00  0.00           H  
HETATM   70  H25 UNL     1       7.872  -0.350   1.360  1.00  0.00           H  
HETATM   71  H26 UNL     1       7.535   1.403   1.078  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.073  -1.545   1.232  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.214  -3.509   2.436  1.00  0.00           H  
HETATM   74  H29 UNL     1       6.640  -4.430   1.932  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.874  -2.700   2.257  1.00  0.00           H  
HETATM   76  H31 UNL     1       4.107  -2.739  -1.431  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.437  -3.880   0.345  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.003  -3.462  -1.374  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.939  -4.540  -0.314  1.00  0.00           H  
HETATM   80  H35 UNL     1       1.120   1.030  -2.455  1.00  0.00           H  
HETATM   81  H36 UNL     1       1.465   4.296  -1.738  1.00  0.00           H  
HETATM   82  H37 UNL     1       2.400   2.906  -2.291  1.00  0.00           H  
HETATM   83  H38 UNL     1       0.783   3.128  -2.985  1.00  0.00           H  
HETATM   84  H39 UNL     1      -0.782  -0.342  -1.845  1.00  0.00           H  
HETATM   85  H40 UNL     1      -2.625   0.175  -2.888  1.00  0.00           H  
HETATM   86  H41 UNL     1      -1.149   0.356  -3.915  1.00  0.00           H  
HETATM   87  H42 UNL     1      -2.423   1.594  -4.002  1.00  0.00           H  
HETATM   88  H43 UNL     1      -5.215   2.022   0.576  1.00  0.00           H  
HETATM   89  H44 UNL     1      -5.906   3.091  -1.408  1.00  0.00           H  
HETATM   90  H45 UNL     1      -4.427   3.884  -0.619  1.00  0.00           H  
HETATM   91  H46 UNL     1      -4.448   3.601  -2.408  1.00  0.00           H  
HETATM   92  H47 UNL     1      -4.488  -0.549  -0.944  1.00  0.00           H  
HETATM   93  H48 UNL     1      -5.351   0.175  -2.808  1.00  0.00           H  
HETATM   94  H49 UNL     1      -7.156  -0.168  -2.920  1.00  0.00           H  
HETATM   95  H50 UNL     1      -5.974  -1.341  -2.115  1.00  0.00           H  
HETATM   96  H51 UNL     1      -6.256  -0.057   1.471  1.00  0.00           H  
HETATM   97  H52 UNL     1      -7.520  -3.092   0.852  1.00  0.00           H  
HETATM   98  H53 UNL     1      -7.886  -1.317   0.627  1.00  0.00           H  
HETATM   99  H54 UNL     1      -7.299  -1.939   2.207  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4   49   50
CONECT    4    5   43   51
CONECT    5    6
CONECT    6    7   37   52
CONECT    7    8
CONECT    8    9   34   53
CONECT    9   10   13   54
CONECT   10   11   55   56
CONECT   11   12
CONECT   12   57   58   59
CONECT   13   14
CONECT   14   15   31   60
CONECT   15   16
CONECT   16   17   28   61
CONECT   17   18   21   62
CONECT   18   19   63   64
CONECT   19   20
CONECT   20   65   66   67
CONECT   21   22
CONECT   22   23   25   68
CONECT   23   24
CONECT   24   69   70   71
CONECT   25   26   28   72
CONECT   26   27
CONECT   27   73   74   75
CONECT   28   29   76
CONECT   29   30
CONECT   30   77   78   79
CONECT   31   32   34   80
CONECT   32   33
CONECT   33   81   82   83
CONECT   34   35   84
CONECT   35   36
CONECT   36   85   86   87
CONECT   37   38   40   88
CONECT   38   39
CONECT   39   89   90   91
CONECT   40   41   43   92
CONECT   41   42
CONECT   42   93   94   95
CONECT   43   44   96
CONECT   44   45
CONECT   45   97   98   99
END

HMDB0254627
     RDKit          3D
Methylcellulose
 99101  0  0  0  0  0  0  0  0999 V2000
   -5.5589   -1.5794    5.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -0.8555    3.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.4503    3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -0.6346    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.6492    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    1.2085    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    0.3127    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.6753    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -0.1875    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.6233    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    1.1661    2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.9258    3.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -0.7664    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.1304   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391   -0.6589   -1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -0.6781   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₄O₁₆

Average Molecular Weight

658.735

Monoisotopic Molecular Weight

658.341185659

IUPAC Name

2-{[4,5-dimethoxy-2-(methoxymethyl)-6-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trimethoxy-6-(methoxymethyl)oxane

Traditional Name

2-{[4,5-dimethoxy-2-(methoxymethyl)-6-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trimethoxy-6-(methoxymethyl)oxane

CAS Registry Number

Not Available

SMILES

COCC1OC(OC2C(COC)OC(OC3C(COC)OC(OC)C(OC)C3OC)C(OC)C2OC)C(OC)C(OC)C1OC

InChI Identifier

InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3

InChI Key

LNAZSHAWQACDHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
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	0.44	ALOGPS
logP	0.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	153.01 m³·mol⁻¹	ChemAxon
Polarizability	68.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.625	30932474
DeepCCS	[M-H]-	235.255	30932474
DeepCCS	[M-2H]-	268.14	30932474
DeepCCS	[M+Na]+	243.707	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylcellulose	COCC1OC(OC2C(COC)OC(OC3C(COC)OC(OC)C(OC)C3OC)C(OC)C2OC)C(OC)C(OC)C1OC	3794.2	Standard polar	33892256
Methylcellulose	COCC1OC(OC2C(COC)OC(OC3C(COC)OC(OC)C(OC)C3OC)C(OC)C2OC)C(OC)C(OC)C1OC	3165.2	Standard non polar	33892256
Methylcellulose	COCC1OC(OC2C(COC)OC(OC3C(COC)OC(OC)C(OC)C3OC)C(OC)C2OC)C(OC)C(OC)C1OC	3609.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcellulose 10V, Negative-QTOF	splash10-0a6s-1000059000-e7f81704363a5c91cc69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcellulose 20V, Negative-QTOF	splash10-056r-4110219000-8c362552ab831b13f66b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcellulose 40V, Negative-QTOF	splash10-0pvi-9854141000-d78072eb20f121a2dbe4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcellulose 10V, Positive-QTOF	splash10-0a4i-0000009000-a910e4d5898cb8796a44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcellulose 20V, Positive-QTOF	splash10-0553-1190647000-6eba95cf614b390d3963	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcellulose 40V, Positive-QTOF	splash10-05tr-6963182000-8c75989dc6a56f518c6e	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

18944972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methyl cellulose

METLIN ID

Not Available

PubChem Compound

22950330

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 Methylcellulose (HMDB0254627)

MOL for HMDB0254627 (Methylcellulose)

3D MOL for HMDB0254627 (Methylcellulose)

3D SDF for HMDB0254627 (Methylcellulose)

3D-SDF for HMDB0254627 (Methylcellulose)

PDB for HMDB0254627 (Methylcellulose)

3D PDB for HMDB0254627 (Methylcellulose)

SMILES for HMDB0254627 (Methylcellulose)

INCHI for HMDB0254627 (Methylcellulose)

Structure for HMDB0254627 (Methylcellulose)

3D Structure for HMDB0254627 (Methylcellulose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra