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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:57 UTC

Update Date

2021-09-26 23:00:56 UTC

HMDB ID

HMDB0249840

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cetylmannoside

Description

2-(hexadecyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 2-(hexadecyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cetylmannoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cetylmannoside 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


  Mrv1652309112108442D          

 28 28  0  0  0  0            999 V2000
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    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
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END

HMDB0249840
     RDKit          3D
Cetylmannoside
 72 72  0  0  0  0  0  0  0  0999 V2000
   10.1857    3.0790    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226    1.8455    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    0.8658   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -0.3670   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115   -0.0473   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.3679    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -0.9914    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -2.1978    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.7498    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -1.0363   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.6160   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.7386   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -1.2031   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.4548   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    0.0506   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.0954   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951   -0.6858   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908    0.1185    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    1.3490   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5596    1.3122   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    2.6598   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    2.9902   -2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5698    1.0907    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767    1.9773    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145   -0.3007    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1623   -0.6065    1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -0.5773    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6263   -0.1961    2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168    2.9576   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    3.1947    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495    3.9705    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.3633    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    2.1455    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742    0.5304   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    1.3392   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -1.0799   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731   -0.8987    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265    0.6671    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045    0.3469   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -2.0597   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -1.7841    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -0.3225    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.5112   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -2.7493    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -2.9119   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.0059    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -2.6170    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -0.0929   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.6498   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -0.0588   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    0.0907    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -2.3513    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -2.4073   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -2.1267   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -0.5963    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    0.3846   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -1.1928   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.6785   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.6898   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -1.8586   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -1.6437   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302    0.2355    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836    0.4979   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    2.5658   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9245    3.4486   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    3.4322   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    1.1311   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7496    2.8850    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6162   -1.0022    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160   -1.5494    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -1.6820    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180   -0.5100    3.0895 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
M  END


  Mrv1652309112108442D          

 28 28  0  0  0  0            999 V2000
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    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
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249840

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3

> <INCHI_KEY>
PAEMERHSTIDLSE-UHFFFAOYSA-N

> <FORMULA>
C22H44O6

> <MOLECULAR_WEIGHT>
404.588

> <EXACT_MASS>
404.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.20077148313377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.369310280333332

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
109.76020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249840
     RDKit          3D
Cetylmannoside
 72 72  0  0  0  0  0  0  0  0999 V2000
   10.1857    3.0790    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226    1.8455    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    0.8658   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -0.3670   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115   -0.0473   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.3679    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -0.9914    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -2.1978    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.7498    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -1.0363   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.6160   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.7386   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -1.2031   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.4548   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    0.0506   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.0954   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951   -0.6858   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908    0.1185    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    1.3490   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5596    1.3122   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    2.6598   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    2.9902   -2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5698    1.0907    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767    1.9773    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145   -0.3007    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1623   -0.6065    1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -0.5773    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6263   -0.1961    2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168    2.9576   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    3.1947    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495    3.9705    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.3633    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    2.1455    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742    0.5304   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    1.3392   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -1.0799   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731   -0.8987    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265    0.6671    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045    0.3469   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -2.0597   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -1.7841    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -0.3225    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.5112   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -2.7493    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -2.9119   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.0059    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -2.6170    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -0.0929   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.6498   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -0.0588   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    0.0907    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -2.3513    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -2.4073   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -2.1267   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -0.5963    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    0.3846   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -1.1928   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.6785   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.6898   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -1.8586   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -1.6437   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302    0.2355    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836    0.4979   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    2.5658   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9245    3.4486   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    3.4322   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    1.1311   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7496    2.8850    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6162   -1.0022    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160   -1.5494    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -1.6820    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180   -0.5100    3.0895 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  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     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.338 -17.710   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.004 -15.400   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0249840
HETATM    1  C1  UNL     1      10.186   3.079   0.608  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.323   1.846   0.827  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.496   0.866  -0.304  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.666  -0.367  -0.109  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.211  -0.047  -0.038  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.442  -1.368   0.150  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.967  -0.991   0.217  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.097  -2.198   0.400  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.654  -1.750   0.463  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.214  -1.036  -0.790  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.765  -0.616  -0.649  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.183  -1.739  -0.443  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.595  -1.203  -0.308  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.074  -0.455  -1.512  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.472   0.051  -1.280  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.399  -1.095  -1.033  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.695  -0.686  -0.852  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.891   0.118   0.252  1.00  0.00           C  
HETATM   19  O2  UNL     1      -6.320   1.349  -0.213  1.00  0.00           O  
HETATM   20  C18 UNL     1      -7.560   1.312  -0.811  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.844   2.660  -1.442  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.905   2.990  -2.402  1.00  0.00           O  
HETATM   23  C20 UNL     1      -8.570   1.091   0.303  1.00  0.00           C  
HETATM   24  O4  UNL     1      -8.377   1.977   1.347  1.00  0.00           O  
HETATM   25  C21 UNL     1      -8.314  -0.301   0.838  1.00  0.00           C  
HETATM   26  O5  UNL     1      -9.162  -0.606   1.900  1.00  0.00           O  
HETATM   27  C22 UNL     1      -6.882  -0.577   1.139  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.626  -0.196   2.457  1.00  0.00           O  
HETATM   29  H1  UNL     1      10.717   2.958  -0.365  1.00  0.00           H  
HETATM   30  H2  UNL     1      10.904   3.195   1.434  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.550   3.970   0.524  1.00  0.00           H  
HETATM   32  H4  UNL     1       9.629   1.363   1.757  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.253   2.145   0.873  1.00  0.00           H  
HETATM   34  H6  UNL     1      10.574   0.530  -0.267  1.00  0.00           H  
HETATM   35  H7  UNL     1       9.293   1.339  -1.297  1.00  0.00           H  
HETATM   36  H8  UNL     1       8.804  -1.080  -0.968  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.973  -0.899   0.836  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.926   0.667   0.746  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.905   0.347  -1.038  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.658  -2.060  -0.663  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.720  -1.784   1.118  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.840  -0.322   1.082  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.749  -0.511  -0.758  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.313  -2.749   1.324  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.223  -2.912  -0.464  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.578  -1.006   1.294  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.970  -2.617   0.608  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.782  -0.093  -0.962  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.372  -1.650  -1.703  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.499  -0.059  -1.571  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.706   0.091   0.219  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.006  -2.351   0.450  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.167  -2.407  -1.330  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.235  -2.127  -0.207  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.690  -0.596   0.612  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.409   0.385  -1.813  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.130  -1.193  -2.362  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.811   0.679  -2.144  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.410   0.690  -0.360  1.00  0.00           H  
HETATM   60  H32 UNL     1      -4.341  -1.859  -1.833  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.114  -1.644  -0.094  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.930   0.235   0.782  1.00  0.00           H  
HETATM   63  H35 UNL     1      -7.584   0.498  -1.533  1.00  0.00           H  
HETATM   64  H36 UNL     1      -8.861   2.566  -1.921  1.00  0.00           H  
HETATM   65  H37 UNL     1      -7.925   3.449  -0.674  1.00  0.00           H  
HETATM   66  H38 UNL     1      -6.119   3.432  -2.007  1.00  0.00           H  
HETATM   67  H39 UNL     1      -9.606   1.131  -0.087  1.00  0.00           H  
HETATM   68  H40 UNL     1      -8.750   2.885   1.173  1.00  0.00           H  
HETATM   69  H41 UNL     1      -8.616  -1.002   0.005  1.00  0.00           H  
HETATM   70  H42 UNL     1      -9.416  -1.549   1.933  1.00  0.00           H  
HETATM   71  H43 UNL     1      -6.649  -1.682   1.097  1.00  0.00           H  
HETATM   72  H44 UNL     1      -7.318  -0.510   3.089  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18
CONECT   18   19   27   62
CONECT   19   20
CONECT   20   21   23   63
CONECT   21   22   64   65
CONECT   22   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   27   69
CONECT   26   70
CONECT   27   28   71
CONECT   28   72
END

HMDB0249840
     RDKit          3D
Cetylmannoside
 72 72  0  0  0  0  0  0  0  0999 V2000
   10.1857    3.0790    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226    1.8455    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    0.8658   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -0.3670   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115   -0.0473   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.3679    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -0.9914    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -2.1978    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.7498    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -1.0363   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.6160   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.7386   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -1.2031   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.4548   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    0.0506   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.0954   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951   -0.6858   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908    0.1185    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    1.3490   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5596    1.3122   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    2.6598   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    2.9902   -2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5698    1.0907    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767    1.9773    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145   -0.3007    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1623   -0.6065    1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -0.5773    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6263   -0.1961    2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168    2.9576   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    3.1947    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495    3.9705    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.3633    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    2.1455    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742    0.5304   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    1.3392   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -1.0799   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731   -0.8987    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265    0.6671    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045    0.3469   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -2.0597   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -1.7841    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -0.3225    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.5112   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -2.7493    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -2.9119   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.0059    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -2.6170    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -0.0929   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.6498   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -0.0588   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    0.0907    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -2.3513    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -2.4073   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -2.1267   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -0.5963    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    0.3846   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -1.1928   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.6785   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.6898   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -1.8586   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -1.6437   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302    0.2355    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836    0.4979   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    2.5658   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9245    3.4486   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    3.4322   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    1.1311   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7496    2.8850    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6162   -1.0022    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160   -1.5494    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -1.6820    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180   -0.5100    3.0895 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₄₄O₆

Average Molecular Weight

404.588

Monoisotopic Molecular Weight

404.313789137

IUPAC Name

2-(hexadecyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(hexadecyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3

InChI Key

PAEMERHSTIDLSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
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	4.6	ALOGPS
logP	4.37	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	109.76 m³·mol⁻¹	ChemAxon
Polarizability	50.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.607	30932474
DeepCCS	[M-H]-	202.057	30932474
DeepCCS	[M-2H]-	235.259	30932474
DeepCCS	[M+Na]+	211.767	30932474
AllCCS	[M+H]+	211.3	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	213.2	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	208.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cetylmannoside	CCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O	3117.0	Standard polar	33892256
Cetylmannoside	CCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O	3124.7	Standard non polar	33892256
Cetylmannoside	CCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O	3131.0	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 - Cetylmannoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-9515000000-b00877ef00564f47d124	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetylmannoside 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 - Cetylmannoside 10V, Positive-QTOF	splash10-0a4i-2101900000-30836921cce28d687742	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetylmannoside 20V, Positive-QTOF	splash10-0a4l-9551200000-b564ffef015edd9fe952	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetylmannoside 40V, Positive-QTOF	splash10-052f-9100000000-729deb14029c4a9705f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetylmannoside 10V, Negative-QTOF	splash10-0udi-0100900000-c1a948773a137bbdd54b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetylmannoside 20V, Negative-QTOF	splash10-0udi-9122700000-1cb095fc1b5106ae45b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetylmannoside 40V, Negative-QTOF	splash10-0a4l-9130000000-9c1cb7490be2648c1533	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

327036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

368379

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 Cetylmannoside (HMDB0249840)

MOL for HMDB0249840 (Cetylmannoside)

3D MOL for HMDB0249840 (Cetylmannoside)

3D SDF for HMDB0249840 (Cetylmannoside)

3D-SDF for HMDB0249840 (Cetylmannoside)

PDB for HMDB0249840 (Cetylmannoside)

3D PDB for HMDB0249840 (Cetylmannoside)

SMILES for HMDB0249840 (Cetylmannoside)

INCHI for HMDB0249840 (Cetylmannoside)

Structure for HMDB0249840 (Cetylmannoside)

3D Structure for HMDB0249840 (Cetylmannoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra