NP-MRD: Showing NP-Card for (2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0195836)

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Record Information

Version

2.0

Created at

2022-09-04 13:46:32 UTC

Updated at

2022-09-04 13:46:32 UTC

NP-MRD ID

NP0195836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

CHEMBL2303705 belongs to the class of organic compounds known as simplexides. These are glycolipids composed of a long chain secondary alcohol glycosylated by an alpha-D-glucosyl-(1->4)-beta-D-galactosyl disaccharide residue. (2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Plakortis simplex. Based on a literature review very few articles have been published on CHEMBL2303705.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042215462D          

 59 60  0  0  1  0            999 V2000
   -8.5737    5.7750    0.0000 C   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
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    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
   -6.4302    8.6625    0.0000 C   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
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    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
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   17.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   18.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   18.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   18.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   17.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   18.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   18.5625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   17.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    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
  3  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
 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  6  0  0  0
 43 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  1  1  0  0  0
M  END


  Mrv1652309042215462D          

 59 60  0  0  1  0            999 V2000
   -8.5737    5.7750    0.0000 C   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
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    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
   -6.4302    8.6625    0.0000 C   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
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    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
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   17.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   18.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   18.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   18.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   17.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   18.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   18.5625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   17.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    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
  3  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
 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  6  0  0  0
 43 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0195836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H94O11/c1-5-37(4)31-27-23-19-15-11-7-9-13-17-21-25-29-33-38(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(2)3)56-47-45(55)43(53)46(40(35-50)58-47)59-48-44(54)42(52)41(51)39(34-49)57-48/h36-55H,5-35H2,1-4H3/t37?,38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+/m0/s1

> <INCHI_KEY>
OZFVGMFYCHACMY-KUVWOARTSA-N

> <FORMULA>
C48H94O11

> <MOLECULAR_WEIGHT>
847.269

> <EXACT_MASS>
846.679613847

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
105.91340990327912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
11.224708886999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.48599434017941

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939755260783915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
233.82950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  26.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  27.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  29.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  30.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  29.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  27.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  26.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001  31.570   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.335  32.340   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335  33.880   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.668  34.650   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668  36.190   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.002  36.960   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.002  33.880   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.336  34.650   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.669  33.880   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.669  32.340   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.003  31.570   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.337  29.260   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -13.337  32.340   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -14.670  31.570   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -13.337  33.880   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -14.670  34.650   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -12.003  34.650   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003  36.190   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -8.002  32.340   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -9.336  31.570   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.668  31.570   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.668  30.030   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   19   38                                                       
CONECT   38   37   39   58                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   45   55                                                  
CONECT   55   54                                                            
CONECT   56   43   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   38   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₉₄O₁₁

Average Mass

847.2690 Da

Monoisotopic Mass

846.67961 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C48H94O11/c1-5-37(4)31-27-23-19-15-11-7-9-13-17-21-25-29-33-38(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(2)3)56-47-45(55)43(53)46(40(35-50)58-47)59-48-44(54)42(52)41(51)39(34-49)57-48/h36-55H,5-35H2,1-4H3/t37?,38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+/m0/s1

InChI Key

OZFVGMFYCHACMY-KUVWOARTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plakortis simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as simplexides. These are glycolipids composed of a long chain secondary alcohol glycosylated by an alpha-D-glucosyl-(1->4)-beta-D-galactosyl disaccharide residue.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Simplexides

Alternative Parents

Substituents

Simplexide backbone
Fatty acyl glycoside of mono- or disaccharide
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	11.22	ChemAxon
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29409140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71716002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0195836)

MOL for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0195836 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-[(2,32-dimethyltetratriacontan-17-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)